(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C23H33N3O3S — CID 92737226

IUPAC(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCOCCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C23H33N3O3S/c1-4-29-12-7-11-26-21(27)19-14-20-18(10-13-30-20)25(19)15-23(26,3)22(28)24-17-9-6-5-8-16(17)2/h10,13-14,16-17H,4-9,11-12,15H2,1-3H3,(H,24,28)/t16-,17+,23+/m0/s1
InChIKeyQCXJYTRUKQRHHM-YGKZAACZSA-N
MW431.60 g/mol
LogP4.04
Rot. Bonds7

About (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737226) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID92737226
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCOCCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C23H33N3O3S/c1-4-29-12-7-11-26-21(27)19-14-20-18(10-13-30-20)25(19)15-23(26,3)22(28)24-17-9-6-5-8-16(17)2/h10,13-14,16-17H,4-9,11-12,15H2,1-3H3,(H,24,28)/t16-,17+,23+/m0/s1
InChIKeyQCXJYTRUKQRHHM-YGKZAACZSA-N
XLogP4.04
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

(11R)-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-10-(3-propan-2-yloxypropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420356
10-(2-methoxyethyl)-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756265
11-methyl-N-(2-methylcyclohexyl)-9-oxo-10-propyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756252
10-[2-[cyclohexyl(methyl)amino]ethyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 143130647
(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420241
N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514646
(11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 93308426
(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737169
(11R)-10-benzyl-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737171
11-methyl-N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271481
(11R)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737264
(11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737262

Frequently Asked Questions

What is the IUPAC name of (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737226) is (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCOCCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is QCXJYTRUKQRHHM-YGKZAACZSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-4-29-12-7-11-26-21(27)19-14-20-18(10-13-30-20)25(19)15-23(26,3)22(28)24-17-9-6-5-8-16(17)2/h10,13-14,16-17H,4-9,11-12,15H2,1-3H3,(H,24,28)/t16-,17+,23+/m0/s1.
What are the key properties of (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-10-(3-ethoxypropyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).