2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

C28H27N3O4 — CID 67520016

IUPAC2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESN#Cc1ccc(Cn2c3c(cc(C(=O)NC(C(=O)O)c4ccccc4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C28H27N3O4/c29-17-19-12-14-20(15-13-19)18-31-24-11-7-2-1-4-10-22(24)16-23(27(31)33)26(32)30-25(28(34)35)21-8-5-3-6-9-21/h3,5-6,8-9,12-16,25H,1-2,4,7,10-11,18H2,(H,30,32)(H,34,35)
InChIKeyRNKQBMVTZUDITQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.98
Rot. Bonds6

About 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 67520016) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID67520016
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESN#Cc1ccc(Cn2c3c(cc(C(=O)NC(C(=O)O)c4ccccc4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C28H27N3O4/c29-17-19-12-14-20(15-13-19)18-31-24-11-7-2-1-4-10-22(24)16-23(27(31)33)26(32)30-25(28(34)35)21-8-5-3-6-9-21/h3,5-6,8-9,12-16,25H,1-2,4,7,10-11,18H2,(H,30,32)(H,34,35)
InChIKeyRNKQBMVTZUDITQ-UHFFFAOYSA-N
XLogP3.98
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (CID 67520016) is 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is N#Cc1ccc(Cn2c3c(cc(C(=O)NC(C(=O)O)c4ccccc4)c2=O)CCCCCC3)cc1.
What is the InChIKey of 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is RNKQBMVTZUDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c29-17-19-12-14-20(15-13-19)18-31-24-11-7-2-1-4-10-22(24)16-23(27(31)33)26(32)30-25(28(34)35)21-8-5-3-6-9-21/h3,5-6,8-9,12-16,25H,1-2,4,7,10-11,18H2,(H,30,32)(H,34,35).
What are the key properties of 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 469.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 67520016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).