N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide

C24H44N6O2 — CID 166579033

IUPACN-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
SMILESCN1C(CNC2CCCC(C(=O)N[C@H]3COC4CCCCC43)C2)NNC1C1CCNCC1
InChIInChI=1S/C24H44N6O2/c1-30-22(28-29-23(30)16-9-11-25-12-10-16)14-26-18-6-4-5-17(13-18)24(31)27-20-15-32-21-8-3-2-7-19(20)21/h16-23,25-26,28-29H,2-15H2,1H3,(H,27,31)/t17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyQSJYRKWGIMIENV-FDVDEAANSA-N
MW448.66 g/mol
LogP0.90
Rot. Bonds6

About N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide

N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide (PubChem CID 166579033) has the molecular formula C24H44N6O2 and a molecular weight of 448.66 g/mol. Its IUPAC name is N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
PubChem CID166579033
Molecular FormulaC24H44N6O2
Molecular Weight448.66 g/mol
Exact Mass448.35
IUPAC NameN-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
SMILESCN1C(CNC2CCCC(C(=O)N[C@H]3COC4CCCCC43)C2)NNC1C1CCNCC1
InChIInChI=1S/C24H44N6O2/c1-30-22(28-29-23(30)16-9-11-25-12-10-16)14-26-18-6-4-5-17(13-18)24(31)27-20-15-32-21-8-3-2-7-19(20)21/h16-23,25-26,28-29H,2-15H2,1H3,(H,27,31)/t17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyQSJYRKWGIMIENV-FDVDEAANSA-N
XLogP0.90
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(4S)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(3-chloropiperidin-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166579171
N-[(4R)-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-4-yl]-3-[[5-(3-fluoropiperidin-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166579226
N-[(4R)-7-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578975
N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578984
CID 162365651
CID 162365651
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578993
3-[[2-amino-2-(5-amino-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl)ethyl]amino]-N-[(4R)-8-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]cyclohexane-1-carboxamide
CID 166579451
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579204
2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide
CID 166579403
N-[3-(piperidine-4-carbonylamino)cyclohexyl]piperidine-4-carboxamide
CID 171722600
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidine-3-carboxamide
CID 65470856

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide (CID 166579033) is N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide is CN1C(CNC2CCCC(C(=O)N[C@H]3COC4CCCCC43)C2)NNC1C1CCNCC1.
What is the InChIKey of N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is QSJYRKWGIMIENV-FDVDEAANSA-N. The full InChI is InChI=1S/C24H44N6O2/c1-30-22(28-29-23(30)16-9-11-25-12-10-16)14-26-18-6-4-5-17(13-18)24(31)27-20-15-32-21-8-3-2-7-19(20)21/h16-23,25-26,28-29H,2-15H2,1H3,(H,27,31)/t17?,18?,19?,20-,21?,22?,23?/m0/s1.
What are the key properties of N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide?
N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 448.66 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166579033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).