N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C29H38N8 — CID 58299832

IUPACN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)(C)CC5)c4n3)cn2)CC1
InChIInChI=1S/C29H38N8/c1-29(2)12-7-22(8-13-29)37-25-19-30-14-9-23(25)24-18-32-28(34-27(24)37)33-20-5-6-26(31-17-20)36-15-10-21(11-16-36)35(3)4/h5-6,9,14,17-19,21-22H,7-8,10-13,15-16H2,1-4H3,(H,32,33,34)
InChIKeyYKYMEZBHKNOYQX-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.79
Rot. Bonds5

About N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299832) has the molecular formula C29H38N8 and a molecular weight of 498.68 g/mol. Its IUPAC name is N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299832
Molecular FormulaC29H38N8
Molecular Weight498.68 g/mol
Exact Mass498.32
IUPAC NameN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)(C)CC5)c4n3)cn2)CC1
InChIInChI=1S/C29H38N8/c1-29(2)12-7-22(8-13-29)37-25-19-30-14-9-23(25)24-18-32-28(34-27(24)37)33-20-5-6-26(31-17-20)36-15-10-21(11-16-36)35(3)4/h5-6,9,14,17-19,21-22H,7-8,10-13,15-16H2,1-4H3,(H,32,33,34)
InChIKeyYKYMEZBHKNOYQX-UHFFFAOYSA-N
XLogP5.79
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299832) is N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(C)(C)CC5)c4n3)cn2)CC1.
What is the InChIKey of N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is YKYMEZBHKNOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8/c1-29(2)12-7-22(8-13-29)37-25-19-30-14-9-23(25)24-18-32-28(34-27(24)37)33-20-5-6-26(31-17-20)36-15-10-21(11-16-36)35(3)4/h5-6,9,14,17-19,21-22H,7-8,10-13,15-16H2,1-4H3,(H,32,33,34).
What are the key properties of N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 498.68 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-8-(4,4-dimethylcyclohexyl)-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 58299832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).