N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C29H50N6 — CID 176523795

IUPACN-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCC(C)(C)C1CCC(N2CCN(CC3=NC4=CC=CCC4(C)C(NCCCN(C)C)=N3)CC2)C1
InChIInChI=1S/C29H50N6/c1-7-28(2,3)23-12-13-24(21-23)35-19-17-34(18-20-35)22-26-31-25-11-8-9-14-29(25,4)27(32-26)30-15-10-16-33(5)6/h8-9,11,23-24H,7,10,12-22H2,1-6H3,(H,30,31,32)
InChIKeyUAEGLYVNVFOISH-UHFFFAOYSA-N
MW482.76 g/mol
LogP4.41
Rot. Bonds9

About N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 176523795) has the molecular formula C29H50N6 and a molecular weight of 482.76 g/mol. Its IUPAC name is N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID176523795
Molecular FormulaC29H50N6
Molecular Weight482.76 g/mol
Exact Mass482.41
IUPAC NameN-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCC(C)(C)C1CCC(N2CCN(CC3=NC4=CC=CCC4(C)C(NCCCN(C)C)=N3)CC2)C1
InChIInChI=1S/C29H50N6/c1-7-28(2,3)23-12-13-24(21-23)35-19-17-34(18-20-35)22-26-31-25-11-8-9-14-29(25,4)27(32-26)30-15-10-16-33(5)6/h8-9,11,23-24H,7,10,12-22H2,1-6H3,(H,30,31,32)
InChIKeyUAEGLYVNVFOISH-UHFFFAOYSA-N
XLogP4.41
TPSA46.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

1'-[1-(5,6-dimethyl-1,2-dihydropyrazin-3-yl)piperidin-4-yl]spiro[2,3,4a,7,8,8a-hexahydro-1H-quinoline-4,4'-piperidine]
CID 68272640
1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine
CID 87438544
12-dodecyl-4a,5,5a,6,6a,10a-hexahydro-4H-naphtho[2,3-g]pteridine
CID 91002845
N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine
CID 138501692
6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
CID 173381875

Frequently Asked Questions

What is the IUPAC name of N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 176523795) is N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CCC(C)(C)C1CCC(N2CCN(CC3=NC4=CC=CCC4(C)C(NCCCN(C)C)=N3)CC2)C1.
What is the InChIKey of N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UAEGLYVNVFOISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N6/c1-7-28(2,3)23-12-13-24(21-23)35-19-17-34(18-20-35)22-26-31-25-11-8-9-14-29(25,4)27(32-26)30-15-10-16-33(5)6/h8-9,11,23-24H,7,10,12-22H2,1-6H3,(H,30,31,32).
What are the key properties of N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 482.76 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4a-methyl-2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]-5H-quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 176523795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).