N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide

C31H58N8O — CID 143671801

IUPACN-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide
SMILESCC1CCC(NC(=O)C2CCNC(N3CCCC3CN3CCCC3)C2)CC1NC1NCCC(C2CCCNC2)N1
InChIInChI=1S/C31H58N8O/c1-22-8-9-25(19-28(22)37-31-34-14-11-27(36-31)24-6-4-12-32-20-24)35-30(40)23-10-13-33-29(18-23)39-17-5-7-26(39)21-38-15-2-3-16-38/h22-29,31-34,36-37H,2-21H2,1H3,(H,35,40)
InChIKeyMGGRPODCNFXWKO-UHFFFAOYSA-N
MW558.86 g/mol
LogP1.37
Rot. Bonds8

About N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide

N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide (PubChem CID 143671801) has the molecular formula C31H58N8O and a molecular weight of 558.86 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide
PubChem CID143671801
Molecular FormulaC31H58N8O
Molecular Weight558.86 g/mol
Exact Mass558.47
IUPAC NameN-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide
SMILESCC1CCC(NC(=O)C2CCNC(N3CCCC3CN3CCCC3)C2)CC1NC1NCCC(C2CCCNC2)N1
InChIInChI=1S/C31H58N8O/c1-22-8-9-25(19-28(22)37-31-34-14-11-27(36-31)24-6-4-12-32-20-24)35-30(40)23-10-13-33-29(18-23)39-17-5-7-26(39)21-38-15-2-3-16-38/h22-29,31-34,36-37H,2-21H2,1H3,(H,35,40)
InChIKeyMGGRPODCNFXWKO-UHFFFAOYSA-N
XLogP1.37
TPSA95.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-pyrrolidin-1-ylpiperidine-4-carboxamide
CID 145739249
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-5-piperidin-1-ylpiperidine-3-carboxamide
CID 145739268
2-methyl-N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 145739290
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide
CID 145739306
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-5-pyrrolidin-1-ylpiperidine-3-carboxamide
CID 145739313
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-piperidin-1-ylpiperidine-4-carboxamide
CID 145739319
2-(azepan-1-yl)-N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]piperidine-4-carboxamide
CID 145739320
N-[4-methyl-3-[[4-(5-pyrrolidin-1-ylpiperidin-3-yl)-1,3-diazinan-2-yl]amino]cyclohexyl]-6-piperidin-1-ylpiperidine-3-carboxamide
CID 145739343
Methane;3-methyl-1-propan-2-ylpiperidine;1-(1-propan-2-ylpiperidin-3-yl)imidazolidin-2-one;1-(1-propan-2-ylpiperidin-3-yl)pyrrolidin-2-one
CID 157287480
3-Methyl-1-propan-2-ylpiperidine;1-(1-propan-2-ylpiperidin-3-yl)imidazolidin-2-one;1-(1-propan-2-ylpiperidin-3-yl)pyrrolidin-2-one
CID 159287698
N-[3-(1-aminoethylamino)-4-methylcyclohexyl]-2-piperidin-1-ylpiperidine-4-carboxamide
CID 143671876

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide (CID 143671801) is N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide is CC1CCC(NC(=O)C2CCNC(N3CCCC3CN3CCCC3)C2)CC1NC1NCCC(C2CCCNC2)N1.
What is the InChIKey of N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide?
The InChIKey is MGGRPODCNFXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N8O/c1-22-8-9-25(19-28(22)37-31-34-14-11-27(36-31)24-6-4-12-32-20-24)35-30(40)23-10-13-33-29(18-23)39-17-5-7-26(39)21-38-15-2-3-16-38/h22-29,31-34,36-37H,2-21H2,1H3,(H,35,40).
What are the key properties of N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide?
N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide has a molecular weight of 558.86 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-piperidin-3-yl-1,3-diazinan-2-yl)amino]cyclohexyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143671801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).