(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

C29H39BrN2O2 — CID 22881144

IUPAC(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
SMILESCC(C)(C)c1cc(Br)ccc1NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C29H39BrN2O2/c1-27(2,3)23-15-18(30)8-9-24(23)31-26(34)32-17-20-21-7-6-12-28(21,4)13-11-22(20)29(5)14-10-19(33)16-25(29)32/h8-9,15-16,20-22H,6-7,10-14,17H2,1-5H3,(H,31,34)/t20-,21-,22-,28-,29+/m0/s1
InChIKeyISJJIWVRPMWEFO-CBTDEICWSA-N
MW527.55 g/mol
LogP7.68
Rot. Bonds1

About (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

(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 (PubChem CID 22881144) has the molecular formula C29H39BrN2O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22881144
Molecular FormulaC29H39BrN2O2
Molecular Weight527.55 g/mol
Exact Mass526.22
IUPAC Name(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
SMILESCC(C)(C)c1cc(Br)ccc1NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C29H39BrN2O2/c1-27(2,3)23-15-18(30)8-9-24(23)31-26(34)32-17-20-21-7-6-12-28(21,4)13-11-22(20)29(5)14-10-19(33)16-25(29)32/h8-9,15-16,20-22H,6-7,10-14,17H2,1-5H3,(H,31,34)/t20-,21-,22-,28-,29+/m0/s1
InChIKeyISJJIWVRPMWEFO-CBTDEICWSA-N
XLogP7.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 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
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
(3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91588677
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,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
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
tert-butyl (1S,3aS,3bS,9aR,9bS,11aS)-1-(9H-fluoren-9-ylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 54239351
2-[(1S,3aS,3bS,9aR,9bS,11aR)-5-tert-butyl-1-methoxycarbonyl-9a-methyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-11a-yl]acetic acid
CID 86749035
(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
(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
tert-butyl (3aS,3bS,9aR,9bR,11aS)-1-(dipropylcarbamoylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 57302849
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc(Br)ccc1NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (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?
The InChIKey is ISJJIWVRPMWEFO-CBTDEICWSA-N. The full InChI is InChI=1S/C29H39BrN2O2/c1-27(2,3)23-15-18(30)8-9-24(23)31-26(34)32-17-20-21-7-6-12-28(21,4)13-11-22(20)29(5)14-10-19(33)16-25(29)32/h8-9,15-16,20-22H,6-7,10-14,17H2,1-5H3,(H,31,34)/t20-,21-,22-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.55 g/mol, XLogP of 7.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).