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

C21H24ClN3O2 — CID 135787435

IUPAC(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24ClN3O2/c1-25(11-17-23-16-5-3-2-4-15(16)18(26)24-17)19(27)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,13-14H,6-12H2,1H3,(H,23,24,26)/t13-,14+,20?,21?
InChIKeyFLFAUBGPDGAABV-ZXPDZVFASA-N
MW385.90 g/mol
LogP3.46
Rot. Bonds3

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

(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide (PubChem CID 135787435) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide
PubChem CID135787435
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24ClN3O2/c1-25(11-17-23-16-5-3-2-4-15(16)18(26)24-17)19(27)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,13-14H,6-12H2,1H3,(H,23,24,26)/t13-,14+,20?,21?
InChIKeyFLFAUBGPDGAABV-ZXPDZVFASA-N
XLogP3.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
(1S)-2,2-dichloro-1-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 136712327
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
CID 135907141
N-methyl-2-[(1S,3S)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710895
N-methyl-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710894
N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136710896
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
N-methyl-2-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135875449
1-methyl-3-(2-methylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135687276

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide (CID 135787435) is (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide?
The InChIKey is FLFAUBGPDGAABV-ZXPDZVFASA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-25(11-17-23-16-5-3-2-4-15(16)18(26)24-17)19(27)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,13-14H,6-12H2,1H3,(H,23,24,26)/t13-,14+,20?,21?.
What are the key properties of (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 135787435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).