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

C26H34N4O5 — CID 156592689

IUPACmethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3c[nH]c4ccccc34)C(=O)NC2C1
InChIInChI=1S/C26H34N4O5/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/h4-5,7-8,16-17,20,22,28H,2-3,6,9-15H2,1H3,(H,27,31)(H,29,34)
InChIKeyICCAKSDTPADYHV-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.90
Rot. Bonds10

About 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

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 (PubChem CID 156592689) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID156592689
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Namemethyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3c[nH]c4ccccc34)C(=O)NC2C1
InChIInChI=1S/C26H34N4O5/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/h4-5,7-8,16-17,20,22,28H,2-3,6,9-15H2,1H3,(H,27,31)(H,29,34)
InChIKeyICCAKSDTPADYHV-UHFFFAOYSA-N
XLogP2.90
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

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
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
4-(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 78352056
N-[2-(1H-indol-3-yl)ethyl]-6-pyrrol-1-ylhexanamide
CID 127253981
6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
3-[(4R)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-phenylpropyl)propanamide
CID 51842013
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
3-[1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73257190
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
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
2-[(4R)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-methoxyethyl)acetamide
CID 124863434
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCC2C(=O)N(CCCCCC(=O)NCCc3c[nH]c4ccccc34)C(=O)NC2C1.
What is the InChIKey of 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?
The InChIKey is ICCAKSDTPADYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/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/h4-5,7-8,16-17,20,22,28H,2-3,6,9-15H2,1H3,(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-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
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 has a molecular weight of 482.58 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 156592689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).