CID 131985433

C29H37N5NaO2 — CID 131985433

IUPAC—
SMILESCc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1.[Na]
InChIInChI=1S/C29H37N5O2.Na/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26;/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36);/t21-,25-;/m1./s1
InChIKeyZHFSHLWBUQJWCI-UPWLLONGSA-N
MW510.64 g/mol
LogP4.58
Rot. Bonds9

About CID 131985433

CID 131985433 (PubChem CID 131985433) has the molecular formula C29H37N5NaO2 and a molecular weight of 510.64 g/mol.

Molecular Properties

Compound NameCID 131985433
PubChem CID131985433
Molecular FormulaC29H37N5NaO2
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name—
SMILESCc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1.[Na]
InChIInChI=1S/C29H37N5O2.Na/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26;/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36);/t21-,25-;/m1./s1
InChIKeyZHFSHLWBUQJWCI-UPWLLONGSA-N
XLogP4.58
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553814
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 86272632
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
3-[3-(2-methoxypropoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542775
(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 163634138
3-(3-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978094
3-[3-[3-(fluoromethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985458
3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine
CID 145050309
3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542791
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454081
tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 122553790

Frequently Asked Questions

What is the IUPAC name of CID 131985433?
The IUPAC name of CID 131985433 (CID 131985433) is not available.
What is the SMILES notation for CID 131985433?
The canonical SMILES for CID 131985433 is Cc1nc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c(C)[nH]1.[Na].
What is the InChIKey of CID 131985433?
The InChIKey is ZHFSHLWBUQJWCI-UPWLLONGSA-N. The full InChI is InChI=1S/C29H37N5O2.Na/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26;/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36);/t21-,25-;/m1./s1.
What are the key properties of CID 131985433?
CID 131985433 has a molecular weight of 510.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131985433 is sourced from PubChem (CID 131985433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).