ethyl (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)propanoate

C36H38N4O5 — CID 134514398

IUPACethyl (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)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(c2ccc(-c3ccc4c(n3)N(Cc3ccc(OC)cc3)CCC4)cc2)C1=O
InChIInChI=1S/C36H38N4O5/c1-4-45-34(41)20-32(28-14-18-33(44-3)37-21-28)40-23-30(36(40)42)25-9-11-26(12-10-25)31-17-13-27-6-5-19-39(35(27)38-31)22-24-7-15-29(43-2)16-8-24/h7-18,21,30,32H,4-6,19-20,22-23H2,1-3H3/t30?,32-/m0/s1
InChIKeyYVQIOVUAQSURQI-AUPVMFHISA-N
MW606.72 g/mol
LogP5.73
Rot. Bonds11

About ethyl (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)propanoate

ethyl (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)propanoate (PubChem CID 134514398) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl (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)propanoate.

Molecular Properties

Compound Nameethyl (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)propanoate
PubChem CID134514398
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Nameethyl (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)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(c2ccc(-c3ccc4c(n3)N(Cc3ccc(OC)cc3)CCC4)cc2)C1=O
InChIInChI=1S/C36H38N4O5/c1-4-45-34(41)20-32(28-14-18-33(44-3)37-21-28)40-23-30(36(40)42)25-9-11-26(12-10-25)31-17-13-27-6-5-19-39(35(27)38-31)22-24-7-15-29(43-2)16-8-24/h7-18,21,30,32H,4-6,19-20,22-23H2,1-3H3/t30?,32-/m0/s1
InChIKeyYVQIOVUAQSURQI-AUPVMFHISA-N
XLogP5.73
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (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)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (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)propanoate?
The IUPAC name of ethyl (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)propanoate (CID 134514398) is ethyl (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)propanoate.
What is the SMILES notation for ethyl (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)propanoate?
The canonical SMILES for ethyl (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)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(c2ccc(-c3ccc4c(n3)N(Cc3ccc(OC)cc3)CCC4)cc2)C1=O.
What is the InChIKey of ethyl (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)propanoate?
The InChIKey is YVQIOVUAQSURQI-AUPVMFHISA-N. The full InChI is InChI=1S/C36H38N4O5/c1-4-45-34(41)20-32(28-14-18-33(44-3)37-21-28)40-23-30(36(40)42)25-9-11-26(12-10-25)31-17-13-27-6-5-19-39(35(27)38-31)22-24-7-15-29(43-2)16-8-24/h7-18,21,30,32H,4-6,19-20,22-23H2,1-3H3/t30?,32-/m0/s1.
What are the key properties of ethyl (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)propanoate?
ethyl (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)propanoate has a molecular weight of 606.72 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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)propanoate is sourced from PubChem (CID 134514398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).