(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

C25H27N5O3 — CID 39308962

IUPAC(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c12
InChIInChI=1S/C25H27N5O3/c1-33-21-8-4-6-18-19(15-27-22(18)21)23(25(31)32)29-9-11-30(12-10-29)24-17(14-26)13-16-5-2-3-7-20(16)28-24/h4,6,8,13,15,23,27H,2-3,5,7,9-12H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyDAWXIPJVMNIWLV-HSZRJFAPSA-N
MW445.52 g/mol
LogP3.27
Rot. Bonds5

About (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 39308962) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
PubChem CID39308962
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cccc2c([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c12
InChIInChI=1S/C25H27N5O3/c1-33-21-8-4-6-18-19(15-27-22(18)21)23(25(31)32)29-9-11-30(12-10-29)24-17(14-26)13-16-5-2-3-7-20(16)28-24/h4,6,8,13,15,23,27H,2-3,5,7,9-12H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyDAWXIPJVMNIWLV-HSZRJFAPSA-N
XLogP3.27
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
(2S)-2-(7-methoxy-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126918
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112806857
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 64681398
2-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62232170
2-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 146079973
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172655749

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid (CID 39308962) is (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is COc1cccc2c([C@H](C(=O)O)N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c12.
What is the InChIKey of (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is DAWXIPJVMNIWLV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-21-8-4-6-18-19(15-27-22(18)21)23(25(31)32)29-9-11-30(12-10-29)24-17(14-26)13-16-5-2-3-7-20(16)28-24/h4,6,8,13,15,23,27H,2-3,5,7,9-12H2,1H3,(H,31,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 445.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 39308962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).