1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide

C27H29N5O — CID 73051760

IUPAC1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
SMILESCC(C)c1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C27H29N5O/c1-17(2)24-15-21-19(25(28)33)12-8-14-23(21)32(24)27-30-22-13-7-6-11-20(22)26(31-27)29-16-18-9-4-3-5-10-18/h3-5,8-10,12,14-15,17H,6-7,11,13,16H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyDMWXRMKLDCBZOK-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide

1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide (PubChem CID 73051760) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
PubChem CID73051760
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
SMILESCC(C)c1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIInChI=1S/C27H29N5O/c1-17(2)24-15-21-19(25(28)33)12-8-14-23(21)32(24)27-30-22-13-7-6-11-20(22)26(31-27)29-16-18-9-4-3-5-10-18/h3-5,8-10,12,14-15,17H,6-7,11,13,16H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyDMWXRMKLDCBZOK-UHFFFAOYSA-N
XLogP5.13
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide (CID 73051760) is 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide is CC(C)c1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2.
What is the InChIKey of 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide?
The InChIKey is DMWXRMKLDCBZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-17(2)24-15-21-19(25(28)33)12-8-14-23(21)32(24)27-30-22-13-7-6-11-20(22)26(31-27)29-16-18-9-4-3-5-10-18/h3-5,8-10,12,14-15,17H,6-7,11,13,16H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide?
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 73051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).