8-(4,4-dimethylcyclohexyl)-10-methoxy-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

C32H42N8O — CID 58299814

IUPAC8-(4,4-dimethylcyclohexyl)-10-methoxy-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
SMILESCOc1nccc2c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc3n(C3CCC(C)(C)CC3)c12
InChIInChI=1S/C32H42N8O/c1-32(2)13-8-23(9-14-32)40-28-25(10-15-33-30(28)41-3)26-21-35-31(37-29(26)40)36-27-7-6-24(20-34-27)39-18-11-22(12-19-39)38-16-4-5-17-38/h6-7,10,15,20-23H,4-5,8-9,11-14,16-19H2,1-3H3,(H,34,35,36,37)
InChIKeyYWWUSCUQGOVOER-UHFFFAOYSA-N
MW554.74 g/mol
LogP6.33
Rot. Bonds6

About 8-(4,4-dimethylcyclohexyl)-10-methoxy-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)-10-methoxy-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 58299814) has the molecular formula C32H42N8O and a molecular weight of 554.74 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-10-methoxy-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)-10-methoxy-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 CID58299814
Molecular FormulaC32H42N8O
Molecular Weight554.74 g/mol
Exact Mass554.35
IUPAC Name8-(4,4-dimethylcyclohexyl)-10-methoxy-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
SMILESCOc1nccc2c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc3n(C3CCC(C)(C)CC3)c12
InChIInChI=1S/C32H42N8O/c1-32(2)13-8-23(9-14-32)40-28-25(10-15-33-30(28)41-3)26-21-35-31(37-29(26)40)36-27-7-6-24(20-34-27)39-18-11-22(12-19-39)38-16-4-5-17-38/h6-7,10,15,20-23H,4-5,8-9,11-14,16-19H2,1-3H3,(H,34,35,36,37)
InChIKeyYWWUSCUQGOVOER-UHFFFAOYSA-N
XLogP6.33
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(4,4-dimethylcyclohexyl)-10-methoxy-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

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylcyclohexyl)-10-methoxy-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)-10-methoxy-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 58299814) is 8-(4,4-dimethylcyclohexyl)-10-methoxy-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)-10-methoxy-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)-10-methoxy-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 COc1nccc2c3cnc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)nc3n(C3CCC(C)(C)CC3)c12.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-10-methoxy-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 YWWUSCUQGOVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O/c1-32(2)13-8-23(9-14-32)40-28-25(10-15-33-30(28)41-3)26-21-35-31(37-29(26)40)36-27-7-6-24(20-34-27)39-18-11-22(12-19-39)38-16-4-5-17-38/h6-7,10,15,20-23H,4-5,8-9,11-14,16-19H2,1-3H3,(H,34,35,36,37).
What are the key properties of 8-(4,4-dimethylcyclohexyl)-10-methoxy-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)-10-methoxy-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 554.74 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)-10-methoxy-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 58299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).