2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide

C21H35N3O3 — CID 176610205

IUPAC2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide
SMILESCC1=C(CC(=O)N[C@H](CO)C2CCCC(C)C2)C(=O)NC2CCNC(C)C12
InChIInChI=1S/C21H35N3O3/c1-12-5-4-6-15(9-12)18(11-25)23-19(26)10-16-13(2)20-14(3)22-8-7-17(20)24-21(16)27/h12,14-15,17-18,20,22,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12?,14?,15?,17?,18-,20?/m1/s1
InChIKeyQIRCZGYXDPGKSP-HHYYIAAPSA-N
MW377.53 g/mol
LogP1.49
Rot. Bonds5

About 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide

2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide (PubChem CID 176610205) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide
PubChem CID176610205
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide
SMILESCC1=C(CC(=O)N[C@H](CO)C2CCCC(C)C2)C(=O)NC2CCNC(C)C12
InChIInChI=1S/C21H35N3O3/c1-12-5-4-6-15(9-12)18(11-25)23-19(26)10-16-13(2)20-14(3)22-8-7-17(20)24-21(16)27/h12,14-15,17-18,20,22,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12?,14?,15?,17?,18-,20?/m1/s1
InChIKeyQIRCZGYXDPGKSP-HHYYIAAPSA-N
XLogP1.49
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide with MolForge

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Related Compounds

2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1R)-1-(4-methoxycyclohexyl)ethyl]acetamide
CID 176610239
N-[(1S)-1-(2-cyano-4-methyl-1,3-diazinan-5-yl)ethyl]-2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)acetamide
CID 176610154
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
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944
[(1R)-1-cyclohexyl-2-hydroxyethyl]carbamic acid
CID 90307661
methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
CID 104941132
N-ethyl-2-(4-fluorophenyl)-1-(3-methylcyclohexyl)ethanamine
CID 63415167
2-amino-2-(3-methylcyclohexyl)acetamide
CID 64990710
2-methyl-N-(3-methylcyclohexyl)propanamide
CID 60739958
2-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-methylcyclohexyl)ethanamine
CID 114347793
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
(3-methylcyclohexyl) (2R)-2-amino-3-hydroxypropanoate
CID 80751175

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide?
The IUPAC name of 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide (CID 176610205) is 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide.
What is the SMILES notation for 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide?
The canonical SMILES for 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide is CC1=C(CC(=O)N[C@H](CO)C2CCCC(C)C2)C(=O)NC2CCNC(C)C12.
What is the InChIKey of 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide?
The InChIKey is QIRCZGYXDPGKSP-HHYYIAAPSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-12-5-4-6-15(9-12)18(11-25)23-19(26)10-16-13(2)20-14(3)22-8-7-17(20)24-21(16)27/h12,14-15,17-18,20,22,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12?,14?,15?,17?,18-,20?/m1/s1.
What are the key properties of 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide?
2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide has a molecular weight of 377.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide is sourced from PubChem (CID 176610205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).