[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate

C31H49FN4O3 — CID 176614862

IUPAC[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCC1NCCC1F)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49FN4O3/c1-20(35-39-29(38)36(18-16-33-4)17-12-28-27(32)11-15-34-28)24-7-8-25-23-6-5-21-19-22(37)9-13-30(21,2)26(23)10-14-31(24,25)3/h19,23-28,33-34H,5-18H2,1-4H3/b35-20+/t23-,24+,25-,26-,27?,28?,30-,31+/m0/s1
InChIKeyNQLPXKOTVQZAJQ-UIKYXHEESA-N
MW544.76 g/mol
LogP5.26
Rot. Bonds8

About [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate

[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate (PubChem CID 176614862) has the molecular formula C31H49FN4O3 and a molecular weight of 544.76 g/mol. Its IUPAC name is [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate
PubChem CID176614862
Molecular FormulaC31H49FN4O3
Molecular Weight544.76 g/mol
Exact Mass544.38
IUPAC Name[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCC1NCCC1F)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H49FN4O3/c1-20(35-39-29(38)36(18-16-33-4)17-12-28-27(32)11-15-34-28)24-7-8-25-23-6-5-21-19-22(37)9-13-30(21,2)26(23)10-14-31(24,25)3/h19,23-28,33-34H,5-18H2,1-4H3/b35-20+/t23-,24+,25-,26-,27?,28?,30-,31+/m0/s1
InChIKeyNQLPXKOTVQZAJQ-UIKYXHEESA-N
XLogP5.26
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate with MolForge

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Related Compounds

[[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate
CID 176614814
[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-(2-methylpropyl)carbamate
CID 176615179
[(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-[2-(methylamino)ethyl]-N-[2-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176615022
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-[2-[2-(methylamino)ethylamino]ethyl]amino]ethyl formate
CID 176615097
[(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-[2-(methylamino)ethyl]-N-propan-2-ylcarbamate;2,2,2-trifluoroacetic acid
CID 175921113
[(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-(2-methylpropyl)-N-[(3-methylpyrrolidin-2-yl)methyl]carbamate
CID 176614943
[(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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
CID 176615071
[(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-[2-(3-methylpyrrolidin-2-yl)ethyl]carbamate
CID 176615077
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-[2-[2-(trimethylazaniumyl)ethylamino]ethyl]amino]ethyl-trimethylazanium
CID 176614906
[(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-cyclopropyl-N-[2-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176614919
[(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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
CID 176615241
2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate
CID 176615010

Frequently Asked Questions

What is the IUPAC name of [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate (CID 176614862) is [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate is CNCCN(CCC1NCCC1F)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is NQLPXKOTVQZAJQ-UIKYXHEESA-N. The full InChI is InChI=1S/C31H49FN4O3/c1-20(35-39-29(38)36(18-16-33-4)17-12-28-27(32)11-15-34-28)24-7-8-25-23-6-5-21-19-22(37)9-13-30(21,2)26(23)10-14-31(24,25)3/h19,23-28,33-34H,5-18H2,1-4H3/b35-20+/t23-,24+,25-,26-,27?,28?,30-,31+/m0/s1.
What are the key properties of [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate?
[(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 544.76 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[2-(3-fluoropyrrolidin-2-yl)ethyl]-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 176614862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).