3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one

C27H30N4O3 — CID 11305667

IUPAC3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCCN3CC=C(c4c[nH]c5ccccc45)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H30N4O3/c1-33-25-15-21-24(16-26(25)34-2)29-18-31(27(21)32)12-6-5-11-30-13-9-19(10-14-30)22-17-28-23-8-4-3-7-20(22)23/h3-4,7-9,15-18,28H,5-6,10-14H2,1-2H3
InChIKeyLKRJKIMAUCILHN-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one

3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 11305667) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID11305667
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCCN3CC=C(c4c[nH]c5ccccc45)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H30N4O3/c1-33-25-15-21-24(16-26(25)34-2)29-18-31(27(21)32)12-6-5-11-30-13-9-19(10-14-30)22-17-28-23-8-4-3-7-20(22)23/h3-4,7-9,15-18,28H,5-6,10-14H2,1-2H3
InChIKeyLKRJKIMAUCILHN-UHFFFAOYSA-N
XLogP4.46
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-3-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 18323653
2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
CID 116997247
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanamine
CID 116997248
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-2-amine
CID 116997235
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
6-fluoro-3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55848383
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55522180
6-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3055742
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 46277472

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one (CID 11305667) is 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(CCCCN3CC=C(c4c[nH]c5ccccc45)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is LKRJKIMAUCILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-33-25-15-21-24(16-26(25)34-2)29-18-31(27(21)32)12-6-5-11-30-13-9-19(10-14-30)22-17-28-23-8-4-3-7-20(22)23/h3-4,7-9,15-18,28H,5-6,10-14H2,1-2H3.
What are the key properties of 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one?
3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 458.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 11305667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).