methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C26H28N4O5 — CID 121020879

IUPACmethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3c[nH]c4ccccc34)c(=O)[nH]c2c1
InChIInChI=1S/C26H28N4O5/c1-35-25(33)17-10-11-20-22(15-17)29-26(34)30(24(20)32)14-6-2-3-9-23(31)27-13-12-18-16-28-21-8-5-4-7-19(18)21/h4-5,7-8,10-11,15-16,28H,2-3,6,9,12-14H2,1H3,(H,27,31)(H,29,34)
InChIKeyVCLODVCTJOOBST-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.88
Rot. Bonds10

About methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 121020879) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID121020879
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namemethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3c[nH]c4ccccc34)c(=O)[nH]c2c1
InChIInChI=1S/C26H28N4O5/c1-35-25(33)17-10-11-20-22(15-17)29-26(34)30(24(20)32)14-6-2-3-9-23(31)27-13-12-18-16-28-21-8-5-4-7-19(18)21/h4-5,7-8,10-11,15-16,28H,2-3,6,9,12-14H2,1H3,(H,27,31)(H,29,34)
InChIKeyVCLODVCTJOOBST-UHFFFAOYSA-N
XLogP2.88
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
CID 121020867
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 39043523
5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654
N-[2-(1H-indol-3-yl)ethyl]-6-pyrrol-1-ylhexanamide
CID 127253981
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 4103924
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 121020879) is methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3c[nH]c4ccccc34)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is VCLODVCTJOOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-35-25(33)17-10-11-20-22(15-17)29-26(34)30(24(20)32)14-6-2-3-9-23(31)27-13-12-18-16-28-21-8-5-4-7-19(18)21/h4-5,7-8,10-11,15-16,28H,2-3,6,9,12-14H2,1H3,(H,27,31)(H,29,34).
What are the key properties of methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 121020879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).