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

C26H47ClN6O3 — CID 166579451

IUPAC3-[[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
SMILESNC(CNC1CCCC(C(=O)N[C@@H]2CCOC3C(Cl)CCCC32)C1)N1CCOC2CNCCC2C1N
InChIInChI=1S/C26H47ClN6O3/c27-20-6-2-5-18-21(8-11-36-24(18)20)32-26(34)16-3-1-4-17(13-16)31-15-23(28)33-10-12-35-22-14-30-9-7-19(22)25(33)29/h16-25,30-31H,1-15,28-29H2,(H,32,34)/t16?,17?,18?,19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyRQBRJMJPAMMCLI-BFJAMDSBSA-N
MW527.15 g/mol
LogP0.70
Rot. Bonds6

About 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

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 (PubChem CID 166579451) has the molecular formula C26H47ClN6O3 and a molecular weight of 527.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID166579451
Molecular FormulaC26H47ClN6O3
Molecular Weight527.15 g/mol
Exact Mass526.34
IUPAC Name3-[[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
SMILESNC(CNC1CCCC(C(=O)N[C@@H]2CCOC3C(Cl)CCCC32)C1)N1CCOC2CNCCC2C1N
InChIInChI=1S/C26H47ClN6O3/c27-20-6-2-5-18-21(8-11-36-24(18)20)32-26(34)16-3-1-4-17(13-16)31-15-23(28)33-10-12-35-22-14-30-9-7-19(22)25(33)29/h16-25,30-31H,1-15,28-29H2,(H,32,34)/t16?,17?,18?,19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyRQBRJMJPAMMCLI-BFJAMDSBSA-N
XLogP0.70
TPSA126.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.15
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-[(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)-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
CID 162365651
CID 162365651
N-(8-tricyclo[5.2.1.02,6]decanyl)pyrrolidine-3-carboxamide
CID 63005281
3-amino-N-pyrrolidin-3-ylcyclopentane-1-carboxamide
CID 130840799
(3R)-N-(8-tricyclo[5.2.1.02,6]decanyl)piperidine-3-carboxamide
CID 81124941
3-amino-N-pyrrolidin-3-ylcyclopentane-1-carboxamide;hydrochloride
CID 130840798
N-pyrrolidin-3-ylcyclopentanecarboxamide;hydrochloride
CID 146675555
(2R)-2-amino-N-piperidin-3-ylbutanamide
CID 131134417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CNC1CCCC(C(=O)N[C@@H]2CCOC3C(Cl)CCCC32)C1)N1CCOC2CNCCC2C1N.
What is the InChIKey of 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?
The InChIKey is RQBRJMJPAMMCLI-BFJAMDSBSA-N. The full InChI is InChI=1S/C26H47ClN6O3/c27-20-6-2-5-18-21(8-11-36-24(18)20)32-26(34)16-3-1-4-17(13-16)31-15-23(28)33-10-12-35-22-14-30-9-7-19(22)25(33)29/h16-25,30-31H,1-15,28-29H2,(H,32,34)/t16?,17?,18?,19?,20?,21-,22?,23?,24?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.15 g/mol, XLogP of 0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166579451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).