4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide

C26H31N3O4 — CID 161099597

IUPAC4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1c(Cc2ccc(C(=O)NC(C)C)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H31N3O4/c1-15(2)28-25(31)19-7-5-18(6-8-19)11-20-12-21-24(17(4)16(20)3)27-14-29(26(21)32)22-9-10-33-13-23(22)30/h5-8,12,14-15,22-23,30H,9-11,13H2,1-4H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyUIGACXJVRNTKCD-GOTSBHOMSA-N
MW449.55 g/mol
LogP3.06
Rot. Bonds5

About 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide

4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 161099597) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID161099597
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1c(Cc2ccc(C(=O)NC(C)C)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C26H31N3O4/c1-15(2)28-25(31)19-7-5-18(6-8-19)11-20-12-21-24(17(4)16(20)3)27-14-29(26(21)32)22-9-10-33-13-23(22)30/h5-8,12,14-15,22-23,30H,9-11,13H2,1-4H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyUIGACXJVRNTKCD-GOTSBHOMSA-N
XLogP3.06
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
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
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
N-(cyclopropylmethyl)-4-[[7,8-dimethyl-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]methyl]benzamide
CID 170241379
6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one
CID 160573466
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
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide (CID 161099597) is 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide is Cc1c(Cc2ccc(C(=O)NC(C)C)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C.
What is the InChIKey of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is UIGACXJVRNTKCD-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-15(2)28-25(31)19-7-5-18(6-8-19)11-20-12-21-24(17(4)16(20)3)27-14-29(26(21)32)22-9-10-33-13-23(22)30/h5-8,12,14-15,22-23,30H,9-11,13H2,1-4H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide?
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 161099597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).