N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid

C49H63N7O7 — CID 145438247

IUPACN-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid
SMILESC=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Oc2ccccc2)nc1.[H]/N=C(\C=C/CC)CCCCC(=O)NCCC(C(=O)O)c1ccc(OC)nc1
InChIInChI=1S/C29H34N4O3.C20H29N3O4/c1-21(34)26(23-14-16-28(32-20-23)36-25-10-3-2-4-11-25)17-19-30-27(35)12-6-5-9-24-15-13-22-8-7-18-31-29(22)33-24;1-3-4-7-16(21)8-5-6-9-18(24)22-13-12-17(20(25)26)15-10-11-19(27-2)23-14-15/h2-4,10-11,13-16,20,26,34H,1,5-9,12,17-19H2,(H,30,35)(H,31,33);4,7,10-11,14,17,21H,3,5-6,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/b;7-4-,21-16+
InChIKeyGTWHRGYXGFGGDW-KZQVDLCFSA-N
MW862.09 g/mol
LogP9.01
Rot. Bonds25

About N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid

N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid (PubChem CID 145438247) has the molecular formula C49H63N7O7 and a molecular weight of 862.09 g/mol. Its IUPAC name is N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid.

Molecular Properties

Compound NameN-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid
PubChem CID145438247
Molecular FormulaC49H63N7O7
Molecular Weight862.09 g/mol
Exact Mass861.48
IUPAC NameN-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid
SMILESC=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Oc2ccccc2)nc1.[H]/N=C(\C=C/CC)CCCCC(=O)NCCC(C(=O)O)c1ccc(OC)nc1
InChIInChI=1S/C29H34N4O3.C20H29N3O4/c1-21(34)26(23-14-16-28(32-20-23)36-25-10-3-2-4-11-25)17-19-30-27(35)12-6-5-9-24-15-13-22-8-7-18-31-29(22)33-24;1-3-4-7-16(21)8-5-6-9-18(24)22-13-12-17(20(25)26)15-10-11-19(27-2)23-14-15/h2-4,10-11,13-16,20,26,34H,1,5-9,12,17-19H2,(H,30,35)(H,31,33);4,7,10-11,14,17,21H,3,5-6,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/b;7-4-,21-16+
InChIKeyGTWHRGYXGFGGDW-KZQVDLCFSA-N
XLogP9.01
TPSA208.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 59.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid with MolForge

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Related Compounds

Integrin-IN-2
CID 139593557
(S)-3-(6-Methoxy-pyridin-3-yl)-7-oxo-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11200734
(S)-3-(6-Methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11486328
(3R)-3-(6-methoxy-3-pyridinyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 42607047
(3S,7S)-7-hydroxy-3-(6-methoxypyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11452690
(3S,7R)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11486773
(S)-3-(6-Methoxy-pyridin-3-yl)-3-[methyl-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoyl)-amino]-propionic acid methyl ester
CID 44266092
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-vinyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266157
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-methyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266189
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-phenyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266208
3-(2,4-Dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10074600
N-[7-(5-fluoro-2-methylphenyl)-5-piperidin-4-yloxy-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 71115073

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid?
The IUPAC name of N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid (CID 145438247) is N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid.
What is the SMILES notation for N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid?
The canonical SMILES for N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid is C=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Oc2ccccc2)nc1.[H]/N=C(\C=C/CC)CCCCC(=O)NCCC(C(=O)O)c1ccc(OC)nc1.
What is the InChIKey of N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid?
The InChIKey is GTWHRGYXGFGGDW-KZQVDLCFSA-N. The full InChI is InChI=1S/C29H34N4O3.C20H29N3O4/c1-21(34)26(23-14-16-28(32-20-23)36-25-10-3-2-4-11-25)17-19-30-27(35)12-6-5-9-24-15-13-22-8-7-18-31-29(22)33-24;1-3-4-7-16(21)8-5-6-9-18(24)22-13-12-17(20(25)26)15-10-11-19(27-2)23-14-15/h2-4,10-11,13-16,20,26,34H,1,5-9,12,17-19H2,(H,30,35)(H,31,33);4,7,10-11,14,17,21H,3,5-6,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/b;7-4-,21-16+.
What are the key properties of N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid?
N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid has a molecular weight of 862.09 g/mol, XLogP of 9.01, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(6-phenoxy-3-pyridinyl)pent-4-enyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide;4-[[(Z)-6-iminodec-7-enoyl]amino]-2-(6-methoxy-3-pyridinyl)butanoic acid is sourced from PubChem (CID 145438247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).