N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide

C27H31N3O3 — CID 170241379

IUPACN-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESCc1c(Cc2ccc(C(=O)NCC3CC3)cc2)cc2c(=O)n(C3CCOCC3)cnc2c1C
InChIInChI=1S/C27H31N3O3/c1-17-18(2)25-24(27(32)30(16-29-25)23-9-11-33-12-10-23)14-22(17)13-19-5-7-21(8-6-19)26(31)28-15-20-3-4-20/h5-8,14,16,20,23H,3-4,9-13,15H2,1-2H3,(H,28,31)
InChIKeyAENAJSUAFNNECE-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.10
Rot. Bonds6

About N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide

N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide (PubChem CID 170241379) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide
PubChem CID170241379
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESCc1c(Cc2ccc(C(=O)NCC3CC3)cc2)cc2c(=O)n(C3CCOCC3)cnc2c1C
InChIInChI=1S/C27H31N3O3/c1-17-18(2)25-24(27(32)30(16-29-25)23-9-11-33-12-10-23)14-22(17)13-19-5-7-21(8-6-19)26(31)28-15-20-3-4-20/h5-8,14,16,20,23H,3-4,9-13,15H2,1-2H3,(H,28,31)
InChIKeyAENAJSUAFNNECE-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide 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

4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
CID 161099597
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-(oxolan-3-yl)benzamide
CID 142459085
N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 166753643
N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 135363152
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
4-[2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
CID 159067996
[4-(oxan-4-ylmethylcarbamoyl)phenyl]carbamic acid
CID 90422434
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258
4-hydrazinyl-3-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63706454
4-fluoro-2-[[3-(2-hydroxycyclohexyl)-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309408

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide (CID 170241379) is N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide is Cc1c(Cc2ccc(C(=O)NCC3CC3)cc2)cc2c(=O)n(C3CCOCC3)cnc2c1C.
What is the InChIKey of N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide?
The InChIKey is AENAJSUAFNNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-18(2)25-24(27(32)30(16-29-25)23-9-11-33-12-10-23)14-22(17)13-19-5-7-21(8-6-19)26(31)28-15-20-3-4-20/h5-8,14,16,20,23H,3-4,9-13,15H2,1-2H3,(H,28,31).
What are the key properties of N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide?
N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide is sourced from PubChem (CID 170241379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).