(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26N4O — CID 175642229

IUPAC(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc4cncnc4c3)cc(=O)n1C2
InChIInChI=1S/C23H26N4O/c1-15(2)10-26-11-16-5-20(13-26)22-7-19(8-23(28)27(22)12-16)17-3-4-18-9-24-14-25-21(18)6-17/h3-4,6-9,14-16,20H,5,10-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyNPSRQCUHKHFZJS-OXJNMPFZSA-N
MW374.49 g/mol
LogP3.53
Rot. Bonds3

About (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642229) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642229
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc4cncnc4c3)cc(=O)n1C2
InChIInChI=1S/C23H26N4O/c1-15(2)10-26-11-16-5-20(13-26)22-7-19(8-23(28)27(22)12-16)17-3-4-18-9-24-14-25-21(18)6-17/h3-4,6-9,14-16,20H,5,10-13H2,1-2H3/t16-,20+/m0/s1
InChIKeyNPSRQCUHKHFZJS-OXJNMPFZSA-N
XLogP3.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502529
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643980
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643506
(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506742
(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641084
N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175641807
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506633
(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506898
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643049
(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643341
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642229) is (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc4cncnc4c3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NPSRQCUHKHFZJS-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H26N4O/c1-15(2)10-26-11-16-5-20(13-26)22-7-19(8-23(28)27(22)12-16)17-3-4-18-9-24-14-25-21(18)6-17/h3-4,6-9,14-16,20H,5,10-13H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 374.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).