1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C29H34ClN3O5 — CID 75550310

IUPAC1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)N4CCCC4)cc3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC
InChIInChI=1S/C29H34ClN3O5/c1-37-25-15-23-24(16-26(25)38-2)32(18-20-6-5-7-22(30)14-20)29(36)33(28(23)35)17-19-8-10-21(11-9-19)27(34)31-12-3-4-13-31/h5-11,14,23-26H,3-4,12-13,15-18H2,1-2H3
InChIKeyXBTJRSDUZIRJDO-UHFFFAOYSA-N
MW540.06 g/mol
LogP4.35
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 75550310) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID75550310
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Name1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)N4CCCC4)cc3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC
InChIInChI=1S/C29H34ClN3O5/c1-37-25-15-23-24(16-26(25)38-2)32(18-20-6-5-7-22(30)14-20)29(36)33(28(23)35)17-19-8-10-21(11-9-19)27(34)31-12-3-4-13-31/h5-11,14,23-26H,3-4,12-13,15-18H2,1-2H3
InChIKeyXBTJRSDUZIRJDO-UHFFFAOYSA-N
XLogP4.35
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550277
6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550157
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550119
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374212
1-benzyl-5-phenyl-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 55733051
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 75550047
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 75550310) is 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COC1CC2C(=O)N(Cc3ccc(C(=O)N4CCCC4)cc3)C(=O)N(Cc3cccc(Cl)c3)C2CC1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is XBTJRSDUZIRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-37-25-15-23-24(16-26(25)38-2)32(18-20-6-5-7-22(30)14-20)29(36)33(28(23)35)17-19-8-10-21(11-9-19)27(34)31-12-3-4-13-31/h5-11,14,23-26H,3-4,12-13,15-18H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 540.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 75550310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).