[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C34H39N9O6 — CID 90279855

IUPAC[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1
InChIInChI=1S/C34H39N9O6/c1-20-18-42(19-27(30(20)43-12-11-36-41-43)40-33(47)49-34(2,3)4)28-7-10-35-17-26(28)38-31(44)29-25(39-32(45)46)16-23-6-5-22(15-24(23)37-29)21-8-13-48-14-9-21/h5-8,10-12,15-17,20,27,30,39H,9,13-14,18-19H2,1-4H3,(H,38,44)(H,40,47)(H,45,46)/t20-,27+,30-/m0/s1
InChIKeyRAWBNJGOVXMXMW-NIQOGTEGSA-N
MW669.74 g/mol
LogP4.96
Rot. Bonds7

About [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (PubChem CID 90279855) has the molecular formula C34H39N9O6 and a molecular weight of 669.74 g/mol. Its IUPAC name is [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
PubChem CID90279855
Molecular FormulaC34H39N9O6
Molecular Weight669.74 g/mol
Exact Mass669.30
IUPAC Name[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1
InChIInChI=1S/C34H39N9O6/c1-20-18-42(19-27(30(20)43-12-11-36-41-43)40-33(47)49-34(2,3)4)28-7-10-35-17-26(28)38-31(44)29-25(39-32(45)46)16-23-6-5-22(15-24(23)37-29)21-8-13-48-14-9-21/h5-8,10-12,15-17,20,27,30,39H,9,13-14,18-19H2,1-4H3,(H,38,44)(H,40,47)(H,45,46)/t20-,27+,30-/m0/s1
InChIKeyRAWBNJGOVXMXMW-NIQOGTEGSA-N
XLogP4.96
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid with MolForge

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Related Compounds

[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279559
tert-butyl N-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate
CID 90281582
[2-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90280952
tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726970
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 144668435
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90279653
[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90280897
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279858
tert-butyl N-[(3R,4R,5S)-1-[3-[[3-amino-7-(oxan-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamate
CID 86726918
tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate
CID 147153011

Frequently Asked Questions

What is the IUPAC name of [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The IUPAC name of [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (CID 90279855) is [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.
What is the SMILES notation for [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The canonical SMILES for [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1n1ccnn1.
What is the InChIKey of [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The InChIKey is RAWBNJGOVXMXMW-NIQOGTEGSA-N. The full InChI is InChI=1S/C34H39N9O6/c1-20-18-42(19-27(30(20)43-12-11-36-41-43)40-33(47)49-34(2,3)4)28-7-10-35-17-26(28)38-31(44)29-25(39-32(45)46)16-23-6-5-22(15-24(23)37-29)21-8-13-48-14-9-21/h5-8,10-12,15-17,20,27,30,39H,9,13-14,18-19H2,1-4H3,(H,38,44)(H,40,47)(H,45,46)/t20-,27+,30-/m0/s1.
What are the key properties of [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid has a molecular weight of 669.74 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is sourced from PubChem (CID 90279855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).