(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide

C23H35N3O2S — CID 67746554

IUPAC(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NN3CCSCC3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H35N3O2S/c1-22-7-3-4-18(22)17-15-26(21(28)24-25-10-12-29-13-11-25)20-14-16(27)5-9-23(20,2)19(17)6-8-22/h14,17-19H,3-13,15H2,1-2H3,(H,24,28)/t17-,18-,19-,22-,23+/m0/s1
InChIKeyVYGUHRJMKCXFGO-CTOYRMGLSA-N
MW417.62 g/mol
LogP4.06
Rot. Bonds1

About (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide

(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (PubChem CID 67746554) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
PubChem CID67746554
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NN3CCSCC3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H35N3O2S/c1-22-7-3-4-18(22)17-15-26(21(28)24-25-10-12-29-13-11-25)20-14-16(27)5-9-23(20,2)19(17)6-8-22/h14,17-19H,3-13,15H2,1-2H3,(H,24,28)/t17-,18-,19-,22-,23+/m0/s1
InChIKeyVYGUHRJMKCXFGO-CTOYRMGLSA-N
XLogP4.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide with MolForge

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Related Compounds

(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
CID 67653333
(3aS,3bS,9aR,9bS,11aS)-N-(4-bromo-2-tert-butylphenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
CID 22881144
tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
CID 54538851
6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713795
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid
CID 10002048
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(3aS,3bS,10aR,10bR,12aS)-10a,12a-dimethyl-2,3,3a,3b,4,5,7,9,10,10b,11,12-dodecahydro-1H-indeno[5,4-a]quinolizin-8-one
CID 57267073
(7R,8S,9S,10R,13S,14S)-7-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88835575

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (CID 67746554) is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NN3CCSCC3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The InChIKey is VYGUHRJMKCXFGO-CTOYRMGLSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-22-7-3-4-18(22)17-15-26(21(28)24-25-10-12-29-13-11-25)20-14-16(27)5-9-23(20,2)19(17)6-8-22/h14,17-19H,3-13,15H2,1-2H3,(H,24,28)/t17-,18-,19-,22-,23+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide has a molecular weight of 417.62 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-thiomorpholin-4-yl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is sourced from PubChem (CID 67746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).