N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide

C36H48N8O3 — CID 166926933

IUPACN-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccncc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N(C)CCN(C)C)CC4)cc3n2C2CCC(O)CC2)cc(C)n1
InChIInChI=1S/C36H48N8O3/c1-24-20-25(21-32(38-24)30-23-37-15-12-34(30)47-5)35(46)40-36-39-31-11-8-28(22-33(31)44(36)27-6-9-29(45)10-7-27)43-16-13-26(14-17-43)42(4)19-18-41(2)3/h8,11-12,15,20-23,26-27,29,45H,6-7,9-10,13-14,16-19H2,1-5H3,(H,39,40,46)
InChIKeySDZFKXIIVBIWAG-UHFFFAOYSA-N
MW640.83 g/mol
LogP5.00
Rot. Bonds10

About N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide

N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide (PubChem CID 166926933) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
PubChem CID166926933
Molecular FormulaC36H48N8O3
Molecular Weight640.83 g/mol
Exact Mass640.38
IUPAC NameN-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccncc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N(C)CCN(C)C)CC4)cc3n2C2CCC(O)CC2)cc(C)n1
InChIInChI=1S/C36H48N8O3/c1-24-20-25(21-32(38-24)30-23-37-15-12-34(30)47-5)35(46)40-36-39-31-11-8-28(22-33(31)44(36)27-6-9-29(45)10-7-27)43-16-13-26(14-17-43)42(4)19-18-41(2)3/h8,11-12,15,20-23,26-27,29,45H,6-7,9-10,13-14,16-19H2,1-5H3,(H,39,40,46)
InChIKeySDZFKXIIVBIWAG-UHFFFAOYSA-N
XLogP5.00
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide (CID 166926933) is N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide is COc1ccncc1-c1cc(C(=O)Nc2nc3ccc(N4CCC(N(C)CCN(C)C)CC4)cc3n2C2CCC(O)CC2)cc(C)n1.
What is the InChIKey of N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The InChIKey is SDZFKXIIVBIWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O3/c1-24-20-25(21-32(38-24)30-23-37-15-12-34(30)47-5)35(46)40-36-39-31-11-8-28(22-33(31)44(36)27-6-9-29(45)10-7-27)43-16-13-26(14-17-43)42(4)19-18-41(2)3/h8,11-12,15,20-23,26-27,29,45H,6-7,9-10,13-14,16-19H2,1-5H3,(H,39,40,46).
What are the key properties of N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 166926933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).