1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide

C31H36N6O2 — CID 167452252

IUPAC1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(OCCN1CCCC1)CCC2
InChIInChI=1S/C31H36N6O2/c1-21-19-25-23(29(32)38)11-7-13-26(25)37(21)31-34-28-24(30(35-31)33-20-22-9-3-2-4-10-22)12-8-14-27(28)39-18-17-36-15-5-6-16-36/h2-4,7,9-11,13,19,27H,5-6,8,12,14-18,20H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyHKCXXIZAWSRPNJ-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.93
Rot. Bonds9

About 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide

1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 167452252) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
PubChem CID167452252
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(OCCN1CCCC1)CCC2
InChIInChI=1S/C31H36N6O2/c1-21-19-25-23(29(32)38)11-7-13-26(25)37(21)31-34-28-24(30(35-31)33-20-22-9-3-2-4-10-22)12-8-14-27(28)39-18-17-36-15-5-6-16-36/h2-4,7,9-11,13,19,27H,5-6,8,12,14-18,20H2,1H3,(H2,32,38)(H,33,34,35)
InChIKeyHKCXXIZAWSRPNJ-UHFFFAOYSA-N
XLogP4.93
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide (CID 167452252) is 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(OCCN1CCCC1)CCC2.
What is the InChIKey of 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is HKCXXIZAWSRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-21-19-25-23(29(32)38)11-7-13-26(25)37(21)31-34-28-24(30(35-31)33-20-22-9-3-2-4-10-22)12-8-14-27(28)39-18-17-36-15-5-6-16-36/h2-4,7,9-11,13,19,27H,5-6,8,12,14-18,20H2,1H3,(H2,32,38)(H,33,34,35).
What are the key properties of 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 167452252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).