[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone

C29H38N6O3 — CID 130454634

IUPAC[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H38N6O3/c1-32(2)29-30-24-21-26(38-19-9-14-33-12-7-8-13-33)25(37-3)20-23(24)27(31-29)34-15-17-35(18-16-34)28(36)22-10-5-4-6-11-22/h4-6,10-11,20-21H,7-9,12-19H2,1-3H3
InChIKeyYRRAXAXGANLDCX-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.53
Rot. Bonds9

About [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone

[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 130454634) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID130454634
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H38N6O3/c1-32(2)29-30-24-21-26(38-19-9-14-33-12-7-8-13-33)25(37-3)20-23(24)27(31-29)34-15-17-35(18-16-34)28(36)22-10-5-4-6-11-22/h4-6,10-11,20-21H,7-9,12-19H2,1-3H3
InChIKeyYRRAXAXGANLDCX-UHFFFAOYSA-N
XLogP3.53
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone (CID 130454634) is [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone is COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.
What is the InChIKey of [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is YRRAXAXGANLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-32(2)29-30-24-21-26(38-19-9-14-33-12-7-8-13-33)25(37-3)20-23(24)27(31-29)34-15-17-35(18-16-34)28(36)22-10-5-4-6-11-22/h4-6,10-11,20-21H,7-9,12-19H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 518.66 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 130454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).