1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine

C32H50N6O — CID 66908153

IUPAC1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine
SMILESCN(C)CCCOc1ccc(CNC2CCCC2(N)c2nc3c(c(N4CCCCCC4)n2)CCCCC3)cc1
InChIInChI=1S/C32H50N6O/c1-37(2)20-11-23-39-26-17-15-25(16-18-26)24-34-29-14-10-19-32(29,33)31-35-28-13-7-5-6-12-27(28)30(36-31)38-21-8-3-4-9-22-38/h15-18,29,34H,3-14,19-24,33H2,1-2H3
InChIKeyKJSKDWQIERQLFA-UHFFFAOYSA-N
MW534.79 g/mol
LogP4.95
Rot. Bonds10

About 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine

1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine (PubChem CID 66908153) has the molecular formula C32H50N6O and a molecular weight of 534.79 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine
PubChem CID66908153
Molecular FormulaC32H50N6O
Molecular Weight534.79 g/mol
Exact Mass534.40
IUPAC Name1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine
SMILESCN(C)CCCOc1ccc(CNC2CCCC2(N)c2nc3c(c(N4CCCCCC4)n2)CCCCC3)cc1
InChIInChI=1S/C32H50N6O/c1-37(2)20-11-23-39-26-17-15-25(16-18-26)24-34-29-14-10-19-32(29,33)31-35-28-13-7-5-6-12-27(28)30(36-31)38-21-8-3-4-9-22-38/h15-18,29,34H,3-14,19-24,33H2,1-2H3
InChIKeyKJSKDWQIERQLFA-UHFFFAOYSA-N
XLogP4.95
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine?
The IUPAC name of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine (CID 66908153) is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine?
The canonical SMILES for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine is CN(C)CCCOc1ccc(CNC2CCCC2(N)c2nc3c(c(N4CCCCCC4)n2)CCCCC3)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine?
The InChIKey is KJSKDWQIERQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O/c1-37(2)20-11-23-39-26-17-15-25(16-18-26)24-34-29-14-10-19-32(29,33)31-35-28-13-7-5-6-12-27(28)30(36-31)38-21-8-3-4-9-22-38/h15-18,29,34H,3-14,19-24,33H2,1-2H3.
What are the key properties of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine?
1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine has a molecular weight of 534.79 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1,2-diamine is sourced from PubChem (CID 66908153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).