(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide

C23H38N2O2 — CID 170180213

IUPAC(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NCC5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38N2O2/c1-21(2,3)25-20(26)16-8-7-14-13-6-9-18-23(5,19-17(27-19)12-24-18)15(13)10-11-22(14,16)4/h13-19,24H,6-12H2,1-5H3,(H,25,26)/t13-,14-,15-,16+,17?,18+,19?,22-,23+/m0/s1
InChIKeyYGVMTWNOBLUCSW-ZERIOGKYSA-N
MW374.57 g/mol
LogP3.50
Rot. Bonds1

About (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide

(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide (PubChem CID 170180213) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide.

Molecular Properties

Compound Name(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide
PubChem CID170180213
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NCC5OC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38N2O2/c1-21(2,3)25-20(26)16-8-7-14-13-6-9-18-23(5,19-17(27-19)12-24-18)15(13)10-11-22(14,16)4/h13-19,24H,6-12H2,1-5H3,(H,25,26)/t13-,14-,15-,16+,17?,18+,19?,22-,23+/m0/s1
InChIKeyYGVMTWNOBLUCSW-ZERIOGKYSA-N
XLogP3.50
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide with MolForge

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Related Compounds

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CID 124748771
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
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(3aS,3bS,5aR,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-9-carboxamide
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(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
CID 54580380
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
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(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 131700577
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CID 140979414
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CID 18632996
methyl 2-[[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
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(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-N-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide?
The IUPAC name of (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide (CID 170180213) is (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide.
What is the SMILES notation for (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide?
The canonical SMILES for (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NCC5OC5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide?
The InChIKey is YGVMTWNOBLUCSW-ZERIOGKYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-21(2,3)25-20(26)16-8-7-14-13-6-9-18-23(5,19-17(27-19)12-24-18)15(13)10-11-22(14,16)4/h13-19,24H,6-12H2,1-5H3,(H,25,26)/t13-,14-,15-,16+,17?,18+,19?,22-,23+/m0/s1.
What are the key properties of (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide?
(1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide has a molecular weight of 374.57 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-4-oxa-7-azapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-15-carboxamide is sourced from PubChem (CID 170180213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).