8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C31H40N8 — CID 58299684

IUPAC8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc32)CC1
InChIInChI=1S/C31H40N8/c1-31(2)12-7-23(8-13-31)39-27-21-32-14-9-25(27)26-20-34-30(36-29(26)39)35-28-6-5-24(19-33-28)38-17-10-22(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-23H,3-4,7-8,10-13,15-18H2,1-2H3,(H,33,34,35,36)
InChIKeyILFSSIYANITPEO-UHFFFAOYSA-N
MW524.72 g/mol
LogP6.32
Rot. Bonds5

About 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299684) has the molecular formula C31H40N8 and a molecular weight of 524.72 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299684
Molecular FormulaC31H40N8
Molecular Weight524.72 g/mol
Exact Mass524.34
IUPAC Name8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc32)CC1
InChIInChI=1S/C31H40N8/c1-31(2)12-7-23(8-13-31)39-27-21-32-14-9-25(27)26-20-34-30(36-29(26)39)35-28-6-5-24(19-33-28)38-17-10-22(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-23H,3-4,7-8,10-13,15-18H2,1-2H3,(H,33,34,35,36)
InChIKeyILFSSIYANITPEO-UHFFFAOYSA-N
XLogP6.32
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine 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 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299684) is 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc32)CC1.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is ILFSSIYANITPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8/c1-31(2)12-7-23(8-13-31)39-27-21-32-14-9-25(27)26-20-34-30(36-29(26)39)35-28-6-5-24(19-33-28)38-17-10-22(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-23H,3-4,7-8,10-13,15-18H2,1-2H3,(H,33,34,35,36).
What are the key properties of 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 524.72 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)-N-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).