6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate

C55H62N10O8 — CID 157369663

IUPAC6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1)NC(=O)OC(C)(C)C.Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1
InChIInChI=1S/C33H40N6O6.C22H22N4O2/c1-32(2,3)44-30(42)37-29(38-31(43)45-33(4,5)6)35-25-11-8-22(9-12-25)23-15-17-39(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)34-20-21;23-19-5-2-16(3-6-19)17-9-11-26(12-10-17)21(28)8-1-15-13-18-4-7-20(27)25-22(18)24-14-15/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H,34,36,40)(H2,35,37,38,42,43);1-3,5-6,8-9,13-14H,4,7,10-12,23H2,(H,24,25,27)/b14-7+;8-1+
InChIKeyBJPJWHGEWLTMPK-PPPXGNKKSA-N
MW991.16 g/mol
LogP8.21
Rot. Bonds7

About 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate

6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate (PubChem CID 157369663) has the molecular formula C55H62N10O8 and a molecular weight of 991.16 g/mol. Its IUPAC name is 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate
PubChem CID157369663
Molecular FormulaC55H62N10O8
Molecular Weight991.16 g/mol
Exact Mass990.48
IUPAC Name6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1)NC(=O)OC(C)(C)C.Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1
InChIInChI=1S/C33H40N6O6.C22H22N4O2/c1-32(2,3)44-30(42)37-29(38-31(43)45-33(4,5)6)35-25-11-8-22(9-12-25)23-15-17-39(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)34-20-21;23-19-5-2-16(3-6-19)17-9-11-26(12-10-17)21(28)8-1-15-13-18-4-7-20(27)25-22(18)24-14-15/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H,34,36,40)(H2,35,37,38,42,43);1-3,5-6,8-9,13-14H,4,7,10-12,23H2,(H,24,25,27)/b14-7+;8-1+
InChIKeyBJPJWHGEWLTMPK-PPPXGNKKSA-N
XLogP8.21
TPSA239.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.16
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

US10251893, Cpd 138
CID 58447664
1-Piperazinepropanamide, N-(4-acetylphenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (2:4:1)
CID 16721173
1-Piperazinepropanamide, N-(4-(aminocarbonyl)phenyl)-4-(2-pyridinyl)-, hydrochloride, hydrate (2:4:5)
CID 24842229
6-[(E)-3-oxo-3-[4-(pyridin-2-ylmethyl)piperidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261688
6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261703
6-[(E)-3-oxo-3-[4-(quinolin-2-ylmethyl)piperidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261711
6-[(E)-3-oxo-3-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261727
tert-butyl {cis-4-[1-[4'-(1,4'-bipiperidin-1'-ylmethyl)biphenyl-3-yl]-6-fluoro-2,4-dioxo-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}carbamate
CID 57690085
tert-butyl {cis-4-[1-(3-{[benzyl(methyl)amino]carbonyl}phenyl)-6-fluoro-2,4-dioxo-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}carbamate
CID 57690086
tert-butyl {cis-4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}carbamate
CID 57690182
tert-butyl N-[4-[[4-fluoro-4-[4-(7-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 58285095
tert-butyl N-[5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)-2-pyridinyl]-2-fluorophenyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
CID 66701363

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate?
The IUPAC name of 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate (CID 157369663) is 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate.
What is the SMILES notation for 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate?
The canonical SMILES for 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1)NC(=O)OC(C)(C)C.Nc1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1.
What is the InChIKey of 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate?
The InChIKey is BJPJWHGEWLTMPK-PPPXGNKKSA-N. The full InChI is InChI=1S/C33H40N6O6.C22H22N4O2/c1-32(2,3)44-30(42)37-29(38-31(43)45-33(4,5)6)35-25-11-8-22(9-12-25)23-15-17-39(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)34-20-21;23-19-5-2-16(3-6-19)17-9-11-26(12-10-17)21(28)8-1-15-13-18-4-7-20(27)25-22(18)24-14-15/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H,34,36,40)(H2,35,37,38,42,43);1-3,5-6,8-9,13-14H,4,7,10-12,23H2,(H,24,25,27)/b14-7+;8-1+.
What are the key properties of 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate?
6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate has a molecular weight of 991.16 g/mol, XLogP of 8.21, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(4-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamimidoyl]carbamate is sourced from PubChem (CID 157369663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).