[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate

C29H47N3O3 — CID 176600928

IUPAC[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate
SMILESC/C(=N\OC(=O)N(C)CC1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47N3O3/c1-19(31-35-27(34)32(4)18-21-7-5-6-16-30-21)24-10-11-25-23-9-8-20-17-22(33)12-14-28(20,2)26(23)13-15-29(24,25)3/h20-21,23-26,30H,5-18H2,1-4H3/b31-19+/t20-,21?,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyFXOYJPNNJXDRGT-QDYCNJIZSA-N
MW485.71 g/mol
LogP5.80
Rot. Bonds4

About [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate

[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate (PubChem CID 176600928) has the molecular formula C29H47N3O3 and a molecular weight of 485.71 g/mol. Its IUPAC name is [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate
PubChem CID176600928
Molecular FormulaC29H47N3O3
Molecular Weight485.71 g/mol
Exact Mass485.36
IUPAC Name[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate
SMILESC/C(=N\OC(=O)N(C)CC1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47N3O3/c1-19(31-35-27(34)32(4)18-21-7-5-6-16-30-21)24-10-11-25-23-9-8-20-17-22(33)12-14-28(20,2)26(23)13-15-29(24,25)3/h20-21,23-26,30H,5-18H2,1-4H3/b31-19+/t20-,21?,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyFXOYJPNNJXDRGT-QDYCNJIZSA-N
XLogP5.80
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
CID 176601113
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(3,3-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 176601505
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
CID 176601945
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(propan-2-ylamino)ethyl]carbamate
CID 176601141
[(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(4,4-dimethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 176601021
[(E)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]carbamate
CID 176601443
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162463098
[(E)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(piperidin-2-ylmethyl)carbamate
CID 176601197
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
2-[2-[carboxymethyl-[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
CID 176601458
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
[(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] N-cyclobutyl-N-(2-piperidin-2-ylethyl)carbamate
CID 176614837

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate?
The IUPAC name of [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate (CID 176600928) is [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate.
What is the SMILES notation for [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate?
The canonical SMILES for [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate is C/C(=N\OC(=O)N(C)CC1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate?
The InChIKey is FXOYJPNNJXDRGT-QDYCNJIZSA-N. The full InChI is InChI=1S/C29H47N3O3/c1-19(31-35-27(34)32(4)18-21-7-5-6-16-30-21)24-10-11-25-23-9-8-20-17-22(33)12-14-28(20,2)26(23)13-15-29(24,25)3/h20-21,23-26,30H,5-18H2,1-4H3/b31-19+/t20-,21?,23+,24-,25+,26+,28+,29-/m1/s1.
What are the key properties of [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate?
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate has a molecular weight of 485.71 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate is sourced from PubChem (CID 176600928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).