(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid

C34H34N4O5 — CID 134500413

IUPAC(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(CN2CCCc3ccc(-c4ccc(C5CN([C@@H](CC(=O)O)c6ccc(OC)nc6)C5=O)cc4)nc32)cc1
InChIInChI=1S/C34H34N4O5/c1-42-27-13-5-22(6-14-27)20-37-17-3-4-25-11-15-29(36-33(25)37)24-9-7-23(8-10-24)28-21-38(34(28)41)30(18-32(39)40)26-12-16-31(43-2)35-19-26/h5-16,19,28,30H,3-4,17-18,20-21H2,1-2H3,(H,39,40)/t28?,30-/m0/s1
InChIKeyBQCAKYBRBDEVFA-TXDWVUBVSA-N
MW578.67 g/mol
LogP5.26
Rot. Bonds10

About (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid

(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 134500413) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID134500413
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Name(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(CN2CCCc3ccc(-c4ccc(C5CN([C@@H](CC(=O)O)c6ccc(OC)nc6)C5=O)cc4)nc32)cc1
InChIInChI=1S/C34H34N4O5/c1-42-27-13-5-22(6-14-27)20-37-17-3-4-25-11-15-29(36-33(25)37)24-9-7-23(8-10-24)28-21-38(34(28)41)30(18-32(39)40)26-12-16-31(43-2)35-19-26/h5-16,19,28,30H,3-4,17-18,20-21H2,1-2H3,(H,39,40)/t28?,30-/m0/s1
InChIKeyBQCAKYBRBDEVFA-TXDWVUBVSA-N
XLogP5.26
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 134500413) is (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc(CN2CCCc3ccc(-c4ccc(C5CN([C@@H](CC(=O)O)c6ccc(OC)nc6)C5=O)cc4)nc32)cc1.
What is the InChIKey of (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is BQCAKYBRBDEVFA-TXDWVUBVSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-42-27-13-5-22(6-14-27)20-37-17-3-4-25-11-15-29(36-33(25)37)24-9-7-23(8-10-24)28-21-38(34(28)41)30(18-32(39)40)26-12-16-31(43-2)35-19-26/h5-16,19,28,30H,3-4,17-18,20-21H2,1-2H3,(H,39,40)/t28?,30-/m0/s1.
What are the key properties of (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
(3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]-2-oxoazetidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 134500413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).