(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide

C21H24ClN3O2 — CID 137048436

IUPAC(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C21H24ClN3O2/c1-2-7-25(21(27)19-17-11-3-4-12(8-11)18(17)19)10-16-23-15-9-13(22)5-6-14(15)20(26)24-16/h5-6,9,11-12,17-19H,2-4,7-8,10H2,1H3,(H,23,24,26)/t11-,12-,17-,18+,19?/m0/s1
InChIKeyBGEWZWKEOVCJND-LVSUZTCWSA-N
MW385.90 g/mol
LogP3.61
Rot. Bonds5

About (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide

(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 137048436) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID137048436
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C21H24ClN3O2/c1-2-7-25(21(27)19-17-11-3-4-12(8-11)18(17)19)10-16-23-15-9-13(22)5-6-14(15)20(26)24-16/h5-6,9,11-12,17-19H,2-4,7-8,10H2,1H3,(H,23,24,26)/t11-,12-,17-,18+,19?/m0/s1
InChIKeyBGEWZWKEOVCJND-LVSUZTCWSA-N
XLogP3.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(cyclopropanecarbonyl)-N-propylpiperidine-4-carboxamide
CID 135962386
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-naphthalen-2-yl-N-propylacetamide
CID 135962407
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 135848582
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-methyl-N-propylfuran-2-carboxamide
CID 135904299
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-methylphenoxy)-N-propylacetamide
CID 135875163
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
N-[4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-4-oxobutyl]benzamide
CID 137294577
(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
CID 135920628

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide (CID 137048436) is (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is BGEWZWKEOVCJND-LVSUZTCWSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-7-25(21(27)19-17-11-3-4-12(8-11)18(17)19)10-16-23-15-9-13(22)5-6-14(15)20(26)24-16/h5-6,9,11-12,17-19H,2-4,7-8,10H2,1H3,(H,23,24,26)/t11-,12-,17-,18+,19?/m0/s1.
What are the key properties of (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide?
(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 137048436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).