1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine

C27H47N5 — CID 70253915

IUPAC1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine
SMILESCC/C=C(/C)CCCC1=CC(CN2CCN(C)CC2)CC(CNCC2=CNC(C)NC2)=C1
InChIInChI=1S/C27H47N5/c1-5-7-22(2)8-6-9-24-14-25(17-28-18-27-19-29-23(3)30-20-27)16-26(15-24)21-32-12-10-31(4)11-13-32/h7,14-15,19,23,26,28-30H,5-6,8-13,16-18,20-21H2,1-4H3/b22-7-
InChIKeyDALMGSHXZXIMPG-HOEBFWFUSA-N
MW441.71 g/mol
LogP3.65
Rot. Bonds11

About 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine

1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine (PubChem CID 70253915) has the molecular formula C27H47N5 and a molecular weight of 441.71 g/mol. Its IUPAC name is 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine
PubChem CID70253915
Molecular FormulaC27H47N5
Molecular Weight441.71 g/mol
Exact Mass441.38
IUPAC Name1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine
SMILESCC/C=C(/C)CCCC1=CC(CN2CCN(C)CC2)CC(CNCC2=CNC(C)NC2)=C1
InChIInChI=1S/C27H47N5/c1-5-7-22(2)8-6-9-24-14-25(17-28-18-27-19-29-23(3)30-20-27)16-26(15-24)21-32-12-10-31(4)11-13-32/h7,14-15,19,23,26,28-30H,5-6,8-13,16-18,20-21H2,1-4H3/b22-7-
InChIKeyDALMGSHXZXIMPG-HOEBFWFUSA-N
XLogP3.65
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine 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 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine?
The IUPAC name of 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine (CID 70253915) is 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine is CC/C=C(/C)CCCC1=CC(CN2CCN(C)CC2)CC(CNCC2=CNC(C)NC2)=C1.
What is the InChIKey of 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine?
The InChIKey is DALMGSHXZXIMPG-HOEBFWFUSA-N. The full InChI is InChI=1S/C27H47N5/c1-5-7-22(2)8-6-9-24-14-25(17-28-18-27-19-29-23(3)30-20-27)16-26(15-24)21-32-12-10-31(4)11-13-32/h7,14-15,19,23,26,28-30H,5-6,8-13,16-18,20-21H2,1-4H3/b22-7-.
What are the key properties of 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine?
1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine has a molecular weight of 441.71 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-4-methylhept-4-enyl]-5-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-N-[(2-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]methanamine is sourced from PubChem (CID 70253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).