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

C25H45ClN6O2 — CID 166579171

IUPACN-[(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
SMILESCN1C(CNC2CCCC(C(=O)N[C@H]3CCOC4CCCCC43)C2)NNC1C1CCNCC1Cl
InChIInChI=1S/C25H45ClN6O2/c1-32-23(30-31-24(32)18-9-11-27-14-20(18)26)15-28-17-6-4-5-16(13-17)25(33)29-21-10-12-34-22-8-3-2-7-19(21)22/h16-24,27-28,30-31H,2-15H2,1H3,(H,29,33)/t16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyDJSFDPJCJAERED-RVBZEIECSA-N
MW497.13 g/mol
LogP1.51
Rot. Bonds6

About 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

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 (PubChem CID 166579171) has the molecular formula C25H45ClN6O2 and a molecular weight of 497.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166579171
Molecular FormulaC25H45ClN6O2
Molecular Weight497.13 g/mol
Exact Mass496.33
IUPAC NameN-[(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
SMILESCN1C(CNC2CCCC(C(=O)N[C@H]3CCOC4CCCCC43)C2)NNC1C1CCNCC1Cl
InChIInChI=1S/C25H45ClN6O2/c1-32-23(30-31-24(32)18-9-11-27-14-20(18)26)15-28-17-6-4-5-16(13-17)25(33)29-21-10-12-34-22-8-3-2-7-19(21)22/h16-24,27-28,30-31H,2-15H2,1H3,(H,29,33)/t16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyDJSFDPJCJAERED-RVBZEIECSA-N
XLogP1.51
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.13
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[[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
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrrolidine-2-carboxamide
CID 119345577
N-pyrrolidin-3-ylcyclopentanecarboxamide;hydrochloride
CID 146675555
N-(3-methylpiperidin-4-yl)cyclohexanecarboxamide;hydrochloride
CID 120557474
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(CNC2CCCC(C(=O)N[C@H]3CCOC4CCCCC43)C2)NNC1C1CCNCC1Cl.
What is the InChIKey of 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?
The InChIKey is DJSFDPJCJAERED-RVBZEIECSA-N. The full InChI is InChI=1S/C25H45ClN6O2/c1-32-23(30-31-24(32)18-9-11-27-14-20(18)26)15-28-17-6-4-5-16(13-17)25(33)29-21-10-12-34-22-8-3-2-7-19(21)22/h16-24,27-28,30-31H,2-15H2,1H3,(H,29,33)/t16?,17?,18?,19?,20?,21-,22?,23?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.13 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166579171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).