ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate

C27H36N4O2 — CID 175693876

IUPACethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
SMILESCCOC(=O)CC(NC1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12)c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-2-33-25(32)16-24(19-8-4-3-5-9-19)30-26-22-17-31(18-23(22)26)15-7-11-21-13-12-20-10-6-14-28-27(20)29-21/h3-5,8-9,12-13,22-24,26,30H,2,6-7,10-11,14-18H2,1H3,(H,28,29)/t22-,23+,24?,26?
InChIKeyAIYQJVUVQSWXKL-ZXESVQPNSA-N
MW448.61 g/mol
LogP3.59
Rot. Bonds10

About ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate

ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate (PubChem CID 175693876) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
PubChem CID175693876
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Nameethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
SMILESCCOC(=O)CC(NC1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12)c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-2-33-25(32)16-24(19-8-4-3-5-9-19)30-26-22-17-31(18-23(22)26)15-7-11-21-13-12-20-10-6-14-28-27(20)29-21/h3-5,8-9,12-13,22-24,26,30H,2,6-7,10-11,14-18H2,1H3,(H,28,29)/t22-,23+,24?,26?
InChIKeyAIYQJVUVQSWXKL-ZXESVQPNSA-N
XLogP3.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate with MolForge

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Related Compounds

(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
CID 163414640
methyl 2-[methyl-[(1R,5S)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 175693924
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120
2-(4-propan-2-yloxyphenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
CID 175693863
3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methoxy]propanoic acid
CID 174204346
3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 174203107
(3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 165121209
methyl 2-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]pyrrolidin-3-yl]amino]-2-phenylacetate
CID 175207511
ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate
CID 135312363
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 175526436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate?
The IUPAC name of ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate (CID 175693876) is ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate?
The canonical SMILES for ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate is CCOC(=O)CC(NC1[C@H]2CN(CCCc3ccc4c(n3)NCCC4)C[C@@H]12)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate?
The InChIKey is AIYQJVUVQSWXKL-ZXESVQPNSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-2-33-25(32)16-24(19-8-4-3-5-9-19)30-26-22-17-31(18-23(22)26)15-7-11-21-13-12-20-10-6-14-28-27(20)29-21/h3-5,8-9,12-13,22-24,26,30H,2,6-7,10-11,14-18H2,1H3,(H,28,29)/t22-,23+,24?,26?.
What are the key properties of ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate?
ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate has a molecular weight of 448.61 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate is sourced from PubChem (CID 175693876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).