N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide

C22H30ClN3O2 — CID 118987615

IUPACN-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(C4CC4)CC3N2)c1
InChIInChI=1S/C22H30ClN3O2/c1-12(2)21(27)24-11-13-3-8-18(23)17(9-13)20-25-19-10-15(14-4-5-14)6-7-16(19)22(28)26-20/h3,8-9,12,14-16,19-20,25H,4-7,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyYODNBEASWAJJQX-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.53
Rot. Bonds5

About N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide (PubChem CID 118987615) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide
PubChem CID118987615
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC NameN-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(C4CC4)CC3N2)c1
InChIInChI=1S/C22H30ClN3O2/c1-12(2)21(27)24-11-13-3-8-18(23)17(9-13)20-25-19-10-15(14-4-5-14)6-7-16(19)22(28)26-20/h3,8-9,12,14-16,19-20,25H,4-7,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyYODNBEASWAJJQX-UHFFFAOYSA-N
XLogP3.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 122363074
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883261
N-[[4-chloro-3-[4-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883266
N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883249
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
N-[[4-chloro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273
N-[[4-chloro-3-[4-[6-[(6-methyl-2-pyridinyl)methoxy]-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883357
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883304
N-[[4-chloro-3-[4-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301877

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide (CID 118987615) is N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(C4CC4)CC3N2)c1.
What is the InChIKey of N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is YODNBEASWAJJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-12(2)21(27)24-11-13-3-8-18(23)17(9-13)20-25-19-10-15(14-4-5-14)6-7-16(19)22(28)26-20/h3,8-9,12,14-16,19-20,25H,4-7,10-11H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 403.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 118987615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).