N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide

C27H47ClN4O — CID 123524456

IUPACN-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)C1CCC2NCC=NC2C1
InChIInChI=1S/C27H47ClN4O/c1-18(2)25(31-26(33)20-7-10-23-24(15-20)30-13-12-29-23)16-32-14-11-22(27(3,4)17-32)19-5-8-21(28)9-6-19/h13,18-25,29H,5-12,14-17H2,1-4H3,(H,31,33)/t19?,20?,21?,22-,23?,24?,25+/m1/s1
InChIKeyPJSVAZBTZLWILB-RXNOZMBBSA-N
MW479.15 g/mol
LogP4.48
Rot. Bonds6

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide (PubChem CID 123524456) has the molecular formula C27H47ClN4O and a molecular weight of 479.15 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
PubChem CID123524456
Molecular FormulaC27H47ClN4O
Molecular Weight479.15 g/mol
Exact Mass478.34
IUPAC NameN-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)C1CCC2NCC=NC2C1
InChIInChI=1S/C27H47ClN4O/c1-18(2)25(31-26(33)20-7-10-23-24(15-20)30-13-12-29-23)16-32-14-11-22(27(3,4)17-32)19-5-8-21(28)9-6-19/h13,18-25,29H,5-12,14-17H2,1-4H3,(H,31,33)/t19?,20?,21?,22-,23?,24?,25+/m1/s1
InChIKeyPJSVAZBTZLWILB-RXNOZMBBSA-N
XLogP4.48
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.15
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide?
The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide (CID 123524456) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide?
The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide is CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)C1CCC2NCC=NC2C1.
What is the InChIKey of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide?
The InChIKey is PJSVAZBTZLWILB-RXNOZMBBSA-N. The full InChI is InChI=1S/C27H47ClN4O/c1-18(2)25(31-26(33)20-7-10-23-24(15-20)30-13-12-29-23)16-32-14-11-22(27(3,4)17-32)19-5-8-21(28)9-6-19/h13,18-25,29H,5-12,14-17H2,1-4H3,(H,31,33)/t19?,20?,21?,22-,23?,24?,25+/m1/s1.
What are the key properties of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide?
N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide has a molecular weight of 479.15 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide is sourced from PubChem (CID 123524456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).