(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine

C25H38N4 — CID 124901171

IUPAC(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
SMILESCc1nn(C)cc1/C=N\N=C1/CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C25H38N4/c1-17-18(16-29(4)28-17)15-26-27-23-11-10-21-20-9-8-19-7-5-6-13-24(19,2)22(20)12-14-25(21,23)3/h15-16,19-22H,5-14H2,1-4H3/b26-15-,27-23+/t19-,20+,21+,22+,24-,25+/m0/s1
InChIKeyXKGJSFZJELCKIZ-IPAFEXSMSA-N
MW394.61 g/mol
LogP5.94
Rot. Bonds2

About (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine

(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine (PubChem CID 124901171) has the molecular formula C25H38N4 and a molecular weight of 394.61 g/mol. Its IUPAC name is (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine.

Molecular Properties

Compound Name(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
PubChem CID124901171
Molecular FormulaC25H38N4
Molecular Weight394.61 g/mol
Exact Mass394.31
IUPAC Name(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
SMILESCc1nn(C)cc1/C=N\N=C1/CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C25H38N4/c1-17-18(16-29(4)28-17)15-26-27-23-11-10-21-20-9-8-19-7-5-6-13-24(19,2)22(20)12-14-25(21,23)3/h15-16,19-22H,5-14H2,1-4H3/b26-15-,27-23+/t19-,20+,21+,22+,24-,25+/m0/s1
InChIKeyXKGJSFZJELCKIZ-IPAFEXSMSA-N
XLogP5.94
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine with MolForge

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Related Compounds

(16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6422891
(8R,9S,13R,14R,17Z)-17-[(Z)-(1,3-dimethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 98659134
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(5R,8S,9R,10S,13S,14S)-N-cyclohexyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124906078
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(5S,8R,9S,10S,13S,14S,16Z)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7122070
(5S,8R,9R,10S,13S,14R,16Z)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11881181

Frequently Asked Questions

What is the IUPAC name of (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The IUPAC name of (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine (CID 124901171) is (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine.
What is the SMILES notation for (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The canonical SMILES for (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine is Cc1nn(C)cc1/C=N\N=C1/CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
The InChIKey is XKGJSFZJELCKIZ-IPAFEXSMSA-N. The full InChI is InChI=1S/C25H38N4/c1-17-18(16-29(4)28-17)15-26-27-23-11-10-21-20-9-8-19-7-5-6-13-24(19,2)22(20)12-14-25(21,23)3/h15-16,19-22H,5-14H2,1-4H3/b26-15-,27-23+/t19-,20+,21+,22+,24-,25+/m0/s1.
What are the key properties of (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine?
(Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine has a molecular weight of 394.61 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,8S,9R,10S,13R,14R)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine is sourced from PubChem (CID 124901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).