N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

C22H30N4O3 — CID 92701287

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCc1cc2c(cc3c(=O)n(CCCC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n32)o1
InChIInChI=1S/C22H30N4O3/c1-13-7-5-8-17(15(13)3)23-21(27)9-6-10-25-22(28)19-12-20-18(11-14(2)29-20)26(19)16(4)24-25/h11-13,15,17H,5-10H2,1-4H3,(H,23,27)/t13-,15+,17+/m0/s1
InChIKeyDZUGUNLBWZCAQE-YSVLISHTSA-N
MW398.51 g/mol
LogP3.58
Rot. Bonds5

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (PubChem CID 92701287) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
PubChem CID92701287
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCc1cc2c(cc3c(=O)n(CCCC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n32)o1
InChIInChI=1S/C22H30N4O3/c1-13-7-5-8-17(15(13)3)23-21(27)9-6-10-25-22(28)19-12-20-18(11-14(2)29-20)26(19)16(4)24-25/h11-13,15,17H,5-10H2,1-4H3,(H,23,27)/t13-,15+,17+/m0/s1
InChIKeyDZUGUNLBWZCAQE-YSVLISHTSA-N
XLogP3.58
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide with MolForge

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(5-methyl-8-oxoimidazo[1,2-d][1,2,4]triazin-7-yl)butanamide
CID 92667941
4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)butanamide
CID 20884109
4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 20884153
N-(2,3-dimethylcyclohexyl)-2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884973
N-(2-methylcyclohexyl)-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20893453
N-tert-butyl-4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20884130
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678966
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 129418396
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-methylcyclohexyl)acetamide
CID 20884971
4-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92701310

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (CID 92701287) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is Cc1cc2c(cc3c(=O)n(CCCC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nc(C)n32)o1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The InChIKey is DZUGUNLBWZCAQE-YSVLISHTSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-13-7-5-8-17(15(13)3)23-21(27)9-6-10-25-22(28)19-12-20-18(11-14(2)29-20)26(19)16(4)24-25/h11-13,15,17H,5-10H2,1-4H3,(H,23,27)/t13-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide has a molecular weight of 398.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is sourced from PubChem (CID 92701287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).