(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C31H40N6O4 — CID 165121565

IUPAC(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](C(=O)O)c1cccc2cnn([C@H]3CCOC3)c12)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C31H40N6O4/c38-30(23-7-3-14-36(19-23)15-4-8-24-11-10-21-6-2-13-32-29(21)35-24)33-18-27(31(39)40)26-9-1-5-22-17-34-37(28(22)26)25-12-16-41-20-25/h1,5,9-11,17,23,25,27H,2-4,6-8,12-16,18-20H2,(H,32,35)(H,33,38)(H,39,40)/t23-,25+,27+/m1/s1
InChIKeyGLRXWIOULBLLKQ-NIYJGHKDSA-N
MW560.70 g/mol
LogP3.38
Rot. Bonds10

About (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121565) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID165121565
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](C(=O)O)c1cccc2cnn([C@H]3CCOC3)c12)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C31H40N6O4/c38-30(23-7-3-14-36(19-23)15-4-8-24-11-10-21-6-2-13-32-29(21)35-24)33-18-27(31(39)40)26-9-1-5-22-17-34-37(28(22)26)25-12-16-41-20-25/h1,5,9-11,17,23,25,27H,2-4,6-8,12-16,18-20H2,(H,32,35)(H,33,38)(H,39,40)/t23-,25+,27+/m1/s1
InChIKeyGLRXWIOULBLLKQ-NIYJGHKDSA-N
XLogP3.38
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

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
(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121857
2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
(2R)-2-[3-(3,3-dimethylmorpholin-4-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121698
(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121854
(2R)-2-[3-(2,2-dimethylmorpholin-4-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121444
(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
(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121853
(3R)-3-(2,3-dihydro-1H-inden-4-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174340033
3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174207189
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121460
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203183

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121565) is (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(NC[C@H](C(=O)O)c1cccc2cnn([C@H]3CCOC3)c12)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is GLRXWIOULBLLKQ-NIYJGHKDSA-N. The full InChI is InChI=1S/C31H40N6O4/c38-30(23-7-3-14-36(19-23)15-4-8-24-11-10-21-6-2-13-32-29(21)35-24)33-18-27(31(39)40)26-9-1-5-22-17-34-37(28(22)26)25-12-16-41-20-25/h1,5,9-11,17,23,25,27H,2-4,6-8,12-16,18-20H2,(H,32,35)(H,33,38)(H,39,40)/t23-,25+,27+/m1/s1.
What are the key properties of (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
(2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 560.70 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(3S)-oxolan-3-yl]indazol-7-yl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).