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

C29H34ClN3O5 — CID 75550277

IUPAC1-[(2-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(Cc3ccccc3Cl)C2CC1OC
InChIInChI=1S/C29H34ClN3O5/c1-37-25-15-22-24(16-26(25)38-2)32(18-21-7-3-4-8-23(21)30)29(36)33(28(22)35)17-19-9-11-20(12-10-19)27(34)31-13-5-6-14-31/h3-4,7-12,22,24-26H,5-6,13-18H2,1-2H3
InChIKeyMAJZMIGKRLKWRL-UHFFFAOYSA-N
MW540.06 g/mol
LogP4.35
Rot. Bonds7

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

1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 75550277) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is 1-[(2-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-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID75550277
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Name1-[(2-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(Cc3ccccc3Cl)C2CC1OC
InChIInChI=1S/C29H34ClN3O5/c1-37-25-15-22-24(16-26(25)38-2)32(18-21-7-3-4-8-23(21)30)29(36)33(28(22)35)17-19-9-11-20(12-10-19)27(34)31-13-5-6-14-31/h3-4,7-12,22,24-26H,5-6,13-18H2,1-2H3
InChIKeyMAJZMIGKRLKWRL-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-[(2-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-[(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
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
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-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 75550118
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-benzyl-5-phenyl-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 55733051
4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 75550336
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546

Frequently Asked Questions

What is the IUPAC name of 1-[(2-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-[(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) is 1-[(2-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-[(2-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-[(2-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(Cc3ccccc3Cl)C2CC1OC.
What is the InChIKey of 1-[(2-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 MAJZMIGKRLKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-37-25-15-22-24(16-26(25)38-2)32(18-21-7-3-4-8-23(21)30)29(36)33(28(22)35)17-19-9-11-20(12-10-19)27(34)31-13-5-6-14-31/h3-4,7-12,22,24-26H,5-6,13-18H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[(2-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-[(2-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 75550277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).