ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate

C27H32N4O4 — CID 134500698

IUPACethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3cccnc3n2)C1=O
InChIInChI=1S/C27H32N4O4/c1-4-35-24(32)16-22(20-11-13-23(34-3)29-17-20)31-18-27(2,26(31)33)14-6-5-9-21-12-10-19-8-7-15-28-25(19)30-21/h7-8,10-13,15,17,22H,4-6,9,14,16,18H2,1-3H3/t22-,27?/m0/s1
InChIKeyUEOPCQHJQQHVHC-YMQLSTQVSA-N
MW476.58 g/mol
LogP4.29
Rot. Bonds11

About ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate

ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate (PubChem CID 134500698) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate
PubChem CID134500698
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3cccnc3n2)C1=O
InChIInChI=1S/C27H32N4O4/c1-4-35-24(32)16-22(20-11-13-23(34-3)29-17-20)31-18-27(2,26(31)33)14-6-5-9-21-12-10-19-8-7-15-28-25(19)30-21/h7-8,10-13,15,17,22H,4-6,9,14,16,18H2,1-3H3/t22-,27?/m0/s1
InChIKeyUEOPCQHJQQHVHC-YMQLSTQVSA-N
XLogP4.29
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate (CID 134500698) is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)nc1)N1CC(C)(CCCCc2ccc3cccnc3n2)C1=O.
What is the InChIKey of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate?
The InChIKey is UEOPCQHJQQHVHC-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-4-35-24(32)16-22(20-11-13-23(34-3)29-17-20)31-18-27(2,26(31)33)14-6-5-9-21-12-10-19-8-7-15-28-25(19)30-21/h7-8,10-13,15,17,22H,4-6,9,14,16,18H2,1-3H3/t22-,27?/m0/s1.
What are the key properties of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate?
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate has a molecular weight of 476.58 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoate is sourced from PubChem (CID 134500698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).