N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide

C27H31N3O4 — CID 166753643

IUPACN-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESC=C(CC)NC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1
InChIInChI=1S/C27H31N3O4/c1-5-16(2)29-26(32)20-8-6-19(7-9-20)12-21-13-22-25(18(4)17(21)3)28-15-30(27(22)33)23-10-11-34-14-24(23)31/h6-9,13,15,23-24,31H,2,5,10-12,14H2,1,3-4H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyPNSUYIGPSAUPMF-ZEQRLZLVSA-N
MW461.56 g/mol
LogP3.58
Rot. Bonds6

About N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide

N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide (PubChem CID 166753643) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
PubChem CID166753643
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
SMILESC=C(CC)NC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1
InChIInChI=1S/C27H31N3O4/c1-5-16(2)29-26(32)20-8-6-19(7-9-20)12-21-13-22-25(18(4)17(21)3)28-15-30(27(22)33)23-10-11-34-14-24(23)31/h6-9,13,15,23-24,31H,2,5,10-12,14H2,1,3-4H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyPNSUYIGPSAUPMF-ZEQRLZLVSA-N
XLogP3.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

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-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-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
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
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 N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The IUPAC name of 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) is N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide.
What is the SMILES notation for N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The canonical SMILES for N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide is C=C(CC)NC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1.
What is the InChIKey of N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
The InChIKey is PNSUYIGPSAUPMF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-16(2)29-26(32)20-8-6-19(7-9-20)12-21-13-22-25(18(4)17(21)3)28-15-30(27(22)33)23-10-11-34-14-24(23)31/h6-9,13,15,23-24,31H,2,5,10-12,14H2,1,3-4H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide?
N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide has a molecular weight of 461.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide is sourced from PubChem (CID 166753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).