(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid

C27H33N5O3 — CID 174337247

IUPAC(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid
SMILESO=C(O)[C@H](CCO[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)Nc1nccc2ccccc12
InChIInChI=1S/C27H33N5O3/c33-27(34)24(31-26-23-8-2-1-5-19(23)11-14-29-26)12-16-35-22-7-4-15-32(18-22)17-21-10-9-20-6-3-13-28-25(20)30-21/h1-2,5,8-11,14,22,24H,3-4,6-7,12-13,15-18H2,(H,28,30)(H,29,31)(H,33,34)/t22-,24+/m1/s1
InChIKeyWMTJBMQSPAJMSN-VWNXMTODSA-N
MW475.59 g/mol
LogP3.92
Rot. Bonds9

About (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid

(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid (PubChem CID 174337247) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid
PubChem CID174337247
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid
SMILESO=C(O)[C@H](CCO[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)Nc1nccc2ccccc12
InChIInChI=1S/C27H33N5O3/c33-27(34)24(31-26-23-8-2-1-5-19(23)11-14-29-26)12-16-35-22-7-4-15-32(18-22)17-21-10-9-20-6-3-13-28-25(20)30-21/h1-2,5,8-11,14,22,24H,3-4,6-7,12-13,15-18H2,(H,28,30)(H,29,31)(H,33,34)/t22-,24+/m1/s1
InChIKeyWMTJBMQSPAJMSN-VWNXMTODSA-N
XLogP3.92
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336825
(2S)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336826
(2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
CID 165121803
(2R)-2-(quinazolin-4-ylamino)-3-[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]piperidin-3-yl]oxypropanoic acid
CID 165121716
(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462331
(3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
CID 165121519
2-(isoquinolin-1-ylamino)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463803
(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
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
CID 146209199
2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
CID 154948257
2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462268
(3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid
CID 174336770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid?
The IUPAC name of (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid (CID 174337247) is (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid?
The canonical SMILES for (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid is O=C(O)[C@H](CCO[C@@H]1CCCN(Cc2ccc3c(n2)NCCC3)C1)Nc1nccc2ccccc12.
What is the InChIKey of (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid?
The InChIKey is WMTJBMQSPAJMSN-VWNXMTODSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-27(34)24(31-26-23-8-2-1-5-19(23)11-14-29-26)12-16-35-22-7-4-15-32(18-22)17-21-10-9-20-6-3-13-28-25(20)30-21/h1-2,5,8-11,14,22,24H,3-4,6-7,12-13,15-18H2,(H,28,30)(H,29,31)(H,33,34)/t22-,24+/m1/s1.
What are the key properties of (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid?
(2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid has a molecular weight of 475.59 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(isoquinolin-1-ylamino)-4-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxybutanoic acid is sourced from PubChem (CID 174337247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).