(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H25N7O2 — CID 71469068

IUPAC(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)cnc13)C2=O
InChIInChI=1S/C22H25N7O2/c1-3-9-23-22-24-11-16-19(26-22)28-10-5-6-14(28)12-29(21(16)31)17-8-4-7-15-18(17)25-13-27(2)20(15)30/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyKWIDUSGNVNEOLB-AWEZNQCLSA-N
MW419.49 g/mol
LogP2.17
Rot. Bonds4

About (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 71469068) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID71469068
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)cnc13)C2=O
InChIInChI=1S/C22H25N7O2/c1-3-9-23-22-24-11-16-19(26-22)28-10-5-6-14(28)12-29(21(16)31)17-8-4-7-15-18(17)25-13-27(2)20(15)30/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3,(H,23,24,26)/t14-/m0/s1
InChIKeyKWIDUSGNVNEOLB-AWEZNQCLSA-N
XLogP2.17
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one 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 (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 71469068) is (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)cnc13)C2=O.
What is the InChIKey of (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is KWIDUSGNVNEOLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-3-9-23-22-24-11-16-19(26-22)28-10-5-6-14(28)12-29(21(16)31)17-8-4-7-15-18(17)25-13-27(2)20(15)30/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 419.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 71469068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).