N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid

C103H123N21O11 — CID 167573221

IUPACN-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CNC(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C[C@@H](N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C36H43N7O4.C31H35N7O2.C28H27N5O3.C8H18N2O2/c1-6-33(44)43-19-18-42(22-26(43)14-16-37)32-20-29(34(45)39-24(2)21-38-35(46)47-36(3,4)5)40-30-23-41(17-15-28(30)32)31-13-9-11-25-10-7-8-12-27(25)31;1-3-30(39)38-16-15-37(19-23(38)11-13-32)29-17-26(31(40)34-21(2)18-33)35-27-20-36(14-12-25(27)29)28-10-6-8-22-7-4-5-9-24(22)28;1-2-27(34)33-15-14-32(17-20(33)10-12-29)26-16-23(28(35)36)30-24-18-31(13-11-22(24)26)25-9-5-7-19-6-3-4-8-21(19)25;1-6(9)5-10-7(11)12-8(2,3)4/h6-13,20,24,26H,1,14-15,17-19,21-23H2,2-5H3,(H,38,46)(H,39,45);3-10,17,21,23H,1,11-12,14-16,18-20,33H2,2H3,(H,34,40);2-9,16,20H,1,10-11,13-15,17-18H2,(H,35,36);6H,5,9H2,1-4H3,(H,10,11)/t24-,26+;21-,23+;20-;6-/m1101/s1
InChIKeyGEMPPMVLOHVLDG-JIOPCDFBSA-N
MW1831.25 g/mol
LogP12.02
Rot. Bonds22

About N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid

N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid (PubChem CID 167573221) has the molecular formula C103H123N21O11 and a molecular weight of 1831.25 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
PubChem CID167573221
Molecular FormulaC103H123N21O11
Molecular Weight1831.25 g/mol
Exact Mass1829.97
IUPAC NameN-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CNC(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C[C@@H](N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C36H43N7O4.C31H35N7O2.C28H27N5O3.C8H18N2O2/c1-6-33(44)43-19-18-42(22-26(43)14-16-37)32-20-29(34(45)39-24(2)21-38-35(46)47-36(3,4)5)40-30-23-41(17-15-28(30)32)31-13-9-11-25-10-7-8-12-27(25)31;1-3-30(39)38-16-15-37(19-23(38)11-13-32)29-17-26(31(40)34-21(2)18-33)35-27-20-36(14-12-25(27)29)28-10-6-8-22-7-4-5-9-24(22)28;1-2-27(34)33-15-14-32(17-20(33)10-12-29)26-16-23(28(35)36)30-24-18-31(13-11-22(24)26)25-9-5-7-19-6-3-4-8-21(19)25;1-6(9)5-10-7(11)12-8(2,3)4/h6-13,20,24,26H,1,14-15,17-19,21-23H2,2-5H3,(H,38,46)(H,39,45);3-10,17,21,23H,1,11-12,14-16,18-20,33H2,2H3,(H,34,40);2-9,16,20H,1,10-11,13-15,17-18H2,(H,35,36);6H,5,9H2,1-4H3,(H,10,11)/t24-,26+;21-,23+;20-;6-/m1101/s1
InChIKeyGEMPPMVLOHVLDG-JIOPCDFBSA-N
XLogP12.02
TPSA414.61 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001831.25
LogP ≤ 512.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid?
The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid (CID 167573221) is N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid.
What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid?
The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid is C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CNC(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.C[C@@H](N)CNC(=O)OC(C)(C)C.
What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid?
The InChIKey is GEMPPMVLOHVLDG-JIOPCDFBSA-N. The full InChI is InChI=1S/C36H43N7O4.C31H35N7O2.C28H27N5O3.C8H18N2O2/c1-6-33(44)43-19-18-42(22-26(43)14-16-37)32-20-29(34(45)39-24(2)21-38-35(46)47-36(3,4)5)40-30-23-41(17-15-28(30)32)31-13-9-11-25-10-7-8-12-27(25)31;1-3-30(39)38-16-15-37(19-23(38)11-13-32)29-17-26(31(40)34-21(2)18-33)35-27-20-36(14-12-25(27)29)28-10-6-8-22-7-4-5-9-24(22)28;1-2-27(34)33-15-14-32(17-20(33)10-12-29)26-16-23(28(35)36)30-24-18-31(13-11-22(24)26)25-9-5-7-19-6-3-4-8-21(19)25;1-6(9)5-10-7(11)12-8(2,3)4/h6-13,20,24,26H,1,14-15,17-19,21-23H2,2-5H3,(H,38,46)(H,39,45);3-10,17,21,23H,1,11-12,14-16,18-20,33H2,2H3,(H,34,40);2-9,16,20H,1,10-11,13-15,17-18H2,(H,35,36);6H,5,9H2,1-4H3,(H,10,11)/t24-,26+;21-,23+;20-;6-/m1101/s1.
What are the key properties of N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid?
N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid has a molecular weight of 1831.25 g/mol, XLogP of 12.02, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminopropan-2-yl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;tert-butyl N-[(2R)-2-aminopropyl]carbamate;tert-butyl N-[(2R)-2-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carbonyl]amino]propyl]carbamate;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 167573221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).