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

C28H38N4O3 — CID 175693863

IUPAC2-(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
SMILESCC(C)Oc1ccc(C(CNC2[C@H]3CN(CCCc4ccc5c(n4)NCCC5)C[C@@H]23)C(=O)O)cc1
InChIInChI=1S/C28H38N4O3/c1-18(2)35-22-11-8-19(9-12-22)23(28(33)34)15-30-26-24-16-32(17-25(24)26)14-4-6-21-10-7-20-5-3-13-29-27(20)31-21/h7-12,18,23-26,30H,3-6,13-17H2,1-2H3,(H,29,31)(H,33,34)/t23?,24-,25+,26?
InChIKeyHGJIKSAJNCPNKV-WHMVAZNWSA-N
MW478.64 g/mol
LogP3.55
Rot. Bonds11

About 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

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 (PubChem CID 175693863) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175693863
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name2-(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
SMILESCC(C)Oc1ccc(C(CNC2[C@H]3CN(CCCc4ccc5c(n4)NCCC5)C[C@@H]23)C(=O)O)cc1
InChIInChI=1S/C28H38N4O3/c1-18(2)35-22-11-8-19(9-12-22)23(28(33)34)15-30-26-24-16-32(17-25(24)26)14-4-6-21-10-7-20-5-3-13-29-27(20)31-21/h7-12,18,23-26,30H,3-6,13-17H2,1-2H3,(H,29,31)(H,33,34)/t23?,24-,25+,26?
InChIKeyHGJIKSAJNCPNKV-WHMVAZNWSA-N
XLogP3.55
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
(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
3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134499738
(2R)-2-(4-fluoro-3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121391
2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500999
2-naphthalen-1-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121397
(2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 165121316
2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
CID 134500237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(C(CNC2[C@H]3CN(CCCc4ccc5c(n4)NCCC5)C[C@@H]23)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is HGJIKSAJNCPNKV-WHMVAZNWSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-18(2)35-22-11-8-19(9-12-22)23(28(33)34)15-30-26-24-16-32(17-25(24)26)14-4-6-21-10-7-20-5-3-13-29-27(20)31-21/h7-12,18,23-26,30H,3-6,13-17H2,1-2H3,(H,29,31)(H,33,34)/t23?,24-,25+,26?.
What are the key properties of 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?
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 has a molecular weight of 478.64 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175693863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).