ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate

C29H34N4O3 — CID 70234419

IUPACethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C29H34N4O3/c1-2-36-27(34)18-26(23-17-22-7-3-4-11-25(22)31-19-23)33-16-14-21(29(33)35)8-5-10-24-13-12-20-9-6-15-30-28(20)32-24/h3-4,7,11-13,17,19,21,26H,2,5-6,8-10,14-16,18H2,1H3,(H,30,32)/t21?,26-/m0/s1
InChIKeyCOQXIYQRQNWJFD-UQTORGHUSA-N
MW486.62 g/mol
LogP4.85
Rot. Bonds9

About ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate

ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate (PubChem CID 70234419) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
PubChem CID70234419
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Nameethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
SMILESCCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C29H34N4O3/c1-2-36-27(34)18-26(23-17-22-7-3-4-11-25(22)31-19-23)33-16-14-21(29(33)35)8-5-10-24-13-12-20-9-6-15-30-28(20)32-24/h3-4,7,11-13,17,19,21,26H,2,5-6,8-10,14-16,18H2,1H3,(H,30,32)/t21?,26-/m0/s1
InChIKeyCOQXIYQRQNWJFD-UQTORGHUSA-N
XLogP4.85
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate with MolForge

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Related Compounds

ethyl (3S)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
CID 68819508
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346
(3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 54330789
3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 57066137
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
methyl 3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoate
CID 42605776
ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
CID 70249932
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
3-quinolin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10481110
ethyl 3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 22956148
ethyl (3S)-3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 54261911
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate (CID 70234419) is ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate is CCOC(=O)C[C@@H](c1cnc2ccccc2c1)N1CCC(CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
The InChIKey is COQXIYQRQNWJFD-UQTORGHUSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-2-36-27(34)18-26(23-17-22-7-3-4-11-25(22)31-19-23)33-16-14-21(29(33)35)8-5-10-24-13-12-20-9-6-15-30-28(20)32-24/h3-4,7,11-13,17,19,21,26H,2,5-6,8-10,14-16,18H2,1H3,(H,30,32)/t21?,26-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate?
ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate has a molecular weight of 486.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate is sourced from PubChem (CID 70234419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).