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

C27H44N2O2 — CID 67873072

IUPAC(3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide
SMILESCCCCN1C[C@@H]2[C@@H](CC[C@]3(C)CCC[C@@H]23)[C@@]2(C)CC(C(=O)N(CC)CC)C(=O)C=C12
InChIInChI=1S/C27H44N2O2/c1-6-9-15-29-18-20-21-11-10-13-26(21,4)14-12-22(20)27(5)17-19(23(30)16-24(27)29)25(31)28(7-2)8-3/h16,19-22H,6-15,17-18H2,1-5H3/t19?,20-,21-,22+,26-,27+/m0/s1
InChIKeyPGSBMAFMSSVZGB-CRBVVKRISA-N
MW428.66 g/mol
LogP5.28
Rot. Bonds6

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

(3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide (PubChem CID 67873072) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide
PubChem CID67873072
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide
SMILESCCCCN1C[C@@H]2[C@@H](CC[C@]3(C)CCC[C@@H]23)[C@@]2(C)CC(C(=O)N(CC)CC)C(=O)C=C12
InChIInChI=1S/C27H44N2O2/c1-6-9-15-29-18-20-21-11-10-13-26(21,4)14-12-22(20)27(5)17-19(23(30)16-24(27)29)25(31)28(7-2)8-3/h16,19-22H,6-15,17-18H2,1-5H3/t19?,20-,21-,22+,26-,27+/m0/s1
InChIKeyPGSBMAFMSSVZGB-CRBVVKRISA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 23199054
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 56993034
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57272705
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-6-(2-sulfanylacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 57325303
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(3aS,3bS,9aR,9bR,11aS)-N-[(2,6-dichlorophenyl)methyl]-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91030868
(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
methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 67685420
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713795

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide (CID 67873072) is (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide is CCCCN1C[C@@H]2[C@@H](CC[C@]3(C)CCC[C@@H]23)[C@@]2(C)CC(C(=O)N(CC)CC)C(=O)C=C12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide?
The InChIKey is PGSBMAFMSSVZGB-CRBVVKRISA-N. The full InChI is InChI=1S/C27H44N2O2/c1-6-9-15-29-18-20-21-11-10-13-26(21,4)14-12-22(20)27(5)17-19(23(30)16-24(27)29)25(31)28(7-2)8-3/h16,19-22H,6-15,17-18H2,1-5H3/t19?,20-,21-,22+,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide has a molecular weight of 428.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-8-carboxamide is sourced from PubChem (CID 67873072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).