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

C27H40N6 — CID 66903877

IUPAC1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine
SMILESNC1CCCN(c2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1NCc1ccccc1
InChIInChI=1S/C27H40N6/c28-23-15-11-19-33(26(23)29-20-21-12-5-3-6-13-21)27-30-24-16-8-4-7-14-22(24)25(31-27)32-17-9-1-2-10-18-32/h3,5-6,12-13,23,26,29H,1-2,4,7-11,14-20,28H2
InChIKeyYTVYACPZLRCHPM-UHFFFAOYSA-N
MW448.66 g/mol
LogP4.17
Rot. Bonds5

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

1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine (PubChem CID 66903877) has the molecular formula C27H40N6 and a molecular weight of 448.66 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine
PubChem CID66903877
Molecular FormulaC27H40N6
Molecular Weight448.66 g/mol
Exact Mass448.33
IUPAC Name1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine
SMILESNC1CCCN(c2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1NCc1ccccc1
InChIInChI=1S/C27H40N6/c28-23-15-11-19-33(26(23)29-20-21-12-5-3-6-13-21)27-30-24-16-8-4-7-14-22(24)25(31-27)32-17-9-1-2-10-18-32/h3,5-6,12-13,23,26,29H,1-2,4,7-11,14-20,28H2
InChIKeyYTVYACPZLRCHPM-UHFFFAOYSA-N
XLogP4.17
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-benzylpiperidine-2,3-diamine?
The IUPAC name of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine (CID 66903877) is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-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-benzylpiperidine-2,3-diamine?
The canonical SMILES for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine is NC1CCCN(c2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1NCc1ccccc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine?
The InChIKey is YTVYACPZLRCHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6/c28-23-15-11-19-33(26(23)29-20-21-12-5-3-6-13-21)27-30-24-16-8-4-7-14-22(24)25(31-27)32-17-9-1-2-10-18-32/h3,5-6,12-13,23,26,29H,1-2,4,7-11,14-20,28H2.
What are the key properties of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine?
1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-benzylpiperidine-2,3-diamine has a molecular weight of 448.66 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-benzylpiperidine-2,3-diamine is sourced from PubChem (CID 66903877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).