7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide

C31H42N6O2 — CID 123760731

IUPAC7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide
SMILESCC(C1C=Nc2cc(-c3cc(N(CCO)CCN(C)C)c(C(N)=O)c4[nH]cnc34)ccc2C1)C1CCCCC1
InChIInChI=1S/C31H42N6O2/c1-20(21-7-5-4-6-8-21)24-15-23-10-9-22(16-26(23)33-18-24)25-17-27(37(13-14-38)12-11-36(2)3)28(31(32)39)30-29(25)34-19-35-30/h9-10,16-21,24,38H,4-8,11-15H2,1-3H3,(H2,32,39)(H,34,35)
InChIKeyRJOIOBIOCHSUIY-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.78
Rot. Bonds10

About 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide

7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide (PubChem CID 123760731) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide
PubChem CID123760731
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide
SMILESCC(C1C=Nc2cc(-c3cc(N(CCO)CCN(C)C)c(C(N)=O)c4[nH]cnc34)ccc2C1)C1CCCCC1
InChIInChI=1S/C31H42N6O2/c1-20(21-7-5-4-6-8-21)24-15-23-10-9-22(16-26(23)33-18-24)25-17-27(37(13-14-38)12-11-36(2)3)28(31(32)39)30-29(25)34-19-35-30/h9-10,16-21,24,38H,4-8,11-15H2,1-3H3,(H2,32,39)(H,34,35)
InChIKeyRJOIOBIOCHSUIY-UHFFFAOYSA-N
XLogP4.78
TPSA110.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide (CID 123760731) is 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide is CC(C1C=Nc2cc(-c3cc(N(CCO)CCN(C)C)c(C(N)=O)c4[nH]cnc34)ccc2C1)C1CCCCC1.
What is the InChIKey of 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide?
The InChIKey is RJOIOBIOCHSUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-20(21-7-5-4-6-8-21)24-15-23-10-9-22(16-26(23)33-18-24)25-17-27(37(13-14-38)12-11-36(2)3)28(31(32)39)30-29(25)34-19-35-30/h9-10,16-21,24,38H,4-8,11-15H2,1-3H3,(H2,32,39)(H,34,35).
What are the key properties of 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide?
7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide has a molecular weight of 530.72 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-cyclohexylethyl)-3,4-dihydroquinolin-7-yl]-5-[2-(dimethylamino)ethyl-(2-hydroxyethyl)amino]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 123760731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).