methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C26H36N4O5 — CID 78313128

IUPACmethyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)N3CCN(c4ccccc4)CC3)C(=O)NC2C1
InChIInChI=1S/C26H36N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,19,21-22H,3,6-7,10-18H2,1H3,(H,27,34)
InChIKeyJIJDADUGVZEKTN-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.41
Rot. Bonds8

About methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 78313128) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID78313128
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Namemethyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)N3CCN(c4ccccc4)CC3)C(=O)NC2C1
InChIInChI=1S/C26H36N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,19,21-22H,3,6-7,10-18H2,1H3,(H,27,34)
InChIKeyJIJDADUGVZEKTN-UHFFFAOYSA-N
XLogP2.41
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824592
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78325159
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
CID 73217128
3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78260907
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 120636357
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of 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) is methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCCCCC(=O)N3CCN(c4ccccc4)CC3)C(=O)NC2C1.
What is the InChIKey of methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is JIJDADUGVZEKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,19,21-22H,3,6-7,10-18H2,1H3,(H,27,34).
What are the key properties of methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 78313128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).