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

C31H49N3O5 — CID 57302849

IUPACtert-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
SMILESCCCN(CCC)C(=O)NC(=O)C1CC[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H49N3O5/c1-8-16-33(17-9-2)27(37)32-26(36)24-11-10-22-21-19-34(28(38)39-29(3,4)5)25-18-20(35)12-14-31(25,7)23(21)13-15-30(22,24)6/h18,21-24H,8-17,19H2,1-7H3,(H,32,36,37)/t21-,22-,23+,24?,30-,31+/m0/s1
InChIKeyFWWFNVBKJXZJNH-YPEFGJCTSA-N
MW543.75 g/mol
LogP5.91
Rot. Bonds5

About 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

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 (PubChem CID 57302849) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID57302849
Molecular FormulaC31H49N3O5
Molecular Weight543.75 g/mol
Exact Mass543.37
IUPAC Nametert-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
SMILESCCCN(CCC)C(=O)NC(=O)C1CC[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C31H49N3O5/c1-8-16-33(17-9-2)27(37)32-26(36)24-11-10-22-21-19-34(28(38)39-29(3,4)5)25-18-20(35)12-14-31(25,7)23(21)13-15-30(22,24)6/h18,21-24H,8-17,19H2,1-7H3,(H,32,36,37)/t21-,22-,23+,24?,30-,31+/m0/s1
InChIKeyFWWFNVBKJXZJNH-YPEFGJCTSA-N
XLogP5.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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
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,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
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-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 176941730
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 67744635
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
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6-methoxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57212079
tert-butyl N-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]ethyl]-N-(2-fluoroethyl)carbamate
CID 175921060
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)NC(=O)C1CC[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is FWWFNVBKJXZJNH-YPEFGJCTSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-8-16-33(17-9-2)27(37)32-26(36)24-11-10-22-21-19-34(28(38)39-29(3,4)5)25-18-20(35)12-14-31(25,7)23(21)13-15-30(22,24)6/h18,21-24H,8-17,19H2,1-7H3,(H,32,36,37)/t21-,22-,23+,24?,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.75 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57302849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).