methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C24H32ClN3O5 — CID 78341853

IUPACmethyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3ccccc3Cl)C(=O)NC2C1
InChIInChI=1S/C24H32ClN3O5/c1-33-23(31)17-10-11-18-20(15-17)27-24(32)28(22(18)30)14-6-2-3-9-21(29)26-13-12-16-7-4-5-8-19(16)25/h4-5,7-8,17-18,20H,2-3,6,9-15H2,1H3,(H,26,29)(H,27,32)
InChIKeyYVOXBFNLFBVMAA-UHFFFAOYSA-N
MW477.99 g/mol
LogP3.07
Rot. Bonds10

About methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 78341853) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID78341853
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Namemethyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3ccccc3Cl)C(=O)NC2C1
InChIInChI=1S/C24H32ClN3O5/c1-33-23(31)17-10-11-18-20(15-17)27-24(32)28(22(18)30)14-6-2-3-9-21(29)26-13-12-16-7-4-5-8-19(16)25/h4-5,7-8,17-18,20H,2-3,6,9-15H2,1H3,(H,26,29)(H,27,32)
InChIKeyYVOXBFNLFBVMAA-UHFFFAOYSA-N
XLogP3.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 156592689
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824591
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 156591480
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
CID 75189492
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403
4-(6-bromo-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 78328422
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
4-amino-N-[2-(2-chlorophenyl)ethyl]butanamide;hydrochloride
CID 44818079
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78313596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 78341853) is methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3ccccc3Cl)C(=O)NC2C1.
What is the InChIKey of methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is YVOXBFNLFBVMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5/c1-33-23(31)17-10-11-18-20(15-17)27-24(32)28(22(18)30)14-6-2-3-9-21(29)26-13-12-16-7-4-5-8-19(16)25/h4-5,7-8,17-18,20H,2-3,6,9-15H2,1H3,(H,26,29)(H,27,32).
What are the key properties of methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 477.99 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 78341853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).