N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide

C43H69N9O3 — CID 138517279

IUPACN-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn(CC2(C)CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)O2)nc1C1CCC(C(=O)N(C)CCOc2ccccc2)CC1
InChIInChI=1S/C43H69N9O3/c1-42(20-21-43(55-42)18-16-34(17-19-43)39-36(28-46-47-39)29-49(4)24-22-44-2)32-52-31-37(30-50(5)25-23-45-3)40(48-52)33-12-14-35(15-13-33)41(53)51(6)26-27-54-38-10-8-7-9-11-38/h7-11,28,31,33-35,44-45H,12-27,29-30,32H2,1-6H3,(H,46,47)
InChIKeyHZKKREOMWIQGFW-UHFFFAOYSA-N
MW760.08 g/mol
LogP5.39
Rot. Bonds19

About N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide

N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide (PubChem CID 138517279) has the molecular formula C43H69N9O3 and a molecular weight of 760.08 g/mol. Its IUPAC name is N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
PubChem CID138517279
Molecular FormulaC43H69N9O3
Molecular Weight760.08 g/mol
Exact Mass759.55
IUPAC NameN-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn(CC2(C)CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)O2)nc1C1CCC(C(=O)N(C)CCOc2ccccc2)CC1
InChIInChI=1S/C43H69N9O3/c1-42(20-21-43(55-42)18-16-34(17-19-43)39-36(28-46-47-39)29-49(4)24-22-44-2)32-52-31-37(30-50(5)25-23-45-3)40(48-52)33-12-14-35(15-13-33)41(53)51(6)26-27-54-38-10-8-7-9-11-38/h7-11,28,31,33-35,44-45H,12-27,29-30,32H2,1-6H3,(H,46,47)
InChIKeyHZKKREOMWIQGFW-UHFFFAOYSA-N
XLogP5.39
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.08
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide (CID 138517279) is N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide is CNCCN(C)Cc1cn(CC2(C)CCC3(CCC(c4[nH]ncc4CN(C)CCNC)CC3)O2)nc1C1CCC(C(=O)N(C)CCOc2ccccc2)CC1.
What is the InChIKey of N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide?
The InChIKey is HZKKREOMWIQGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69N9O3/c1-42(20-21-43(55-42)18-16-34(17-19-43)39-36(28-46-47-39)29-49(4)24-22-44-2)32-52-31-37(30-50(5)25-23-45-3)40(48-52)33-12-14-35(15-13-33)41(53)51(6)26-27-54-38-10-8-7-9-11-38/h7-11,28,31,33-35,44-45H,12-27,29-30,32H2,1-6H3,(H,46,47).
What are the key properties of N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide?
N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide has a molecular weight of 760.08 g/mol, XLogP of 5.39, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[[2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decan-2-yl]methyl]pyrazol-3-yl]-N-(2-phenoxyethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 138517279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).