(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide

C28H33N3O2 — CID 88936424

IUPAC(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide
SMILESC=C1/C(=C(\NC)C(=O)NCc2ccccn2)CC2C3CCc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C28H33N3O2/c1-17-24(26(29-3)27(33)31-16-19-6-4-5-13-30-19)15-25-23-9-7-18-14-20(32)8-10-21(18)22(23)11-12-28(17,25)2/h4-6,8,10,13-14,22-23,25,29,32H,1,7,9,11-12,15-16H2,2-3H3,(H,31,33)/b26-24-/t22?,23?,25?,28-/m1/s1
InChIKeySEQTVRBDGUFWRQ-KVDSWHSFSA-N
MW443.59 g/mol
LogP4.60
Rot. Bonds4

About (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide

(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 88936424) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID88936424
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide
SMILESC=C1/C(=C(\NC)C(=O)NCc2ccccn2)CC2C3CCc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C28H33N3O2/c1-17-24(26(29-3)27(33)31-16-19-6-4-5-13-30-19)15-25-23-9-7-18-14-20(32)8-10-21(18)22(23)11-12-28(17,25)2/h4-6,8,10,13-14,22-23,25,29,32H,1,7,9,11-12,15-16H2,2-3H3,(H,31,33)/b26-24-/t22?,23?,25?,28-/m1/s1
InChIKeySEQTVRBDGUFWRQ-KVDSWHSFSA-N
XLogP4.60
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 58650868
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
11-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(2-pyridin-2-ylethyl)undecanamide
CID 91038491
(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87901475
(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
CID 142234828
dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87901272
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(1R,2S,9S,12S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),13(18),14,16-tetraen-5-one
CID 11638161
1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
CID 94594424

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide (CID 88936424) is (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide is C=C1/C(=C(\NC)C(=O)NCc2ccccn2)CC2C3CCc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is SEQTVRBDGUFWRQ-KVDSWHSFSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-17-24(26(29-3)27(33)31-16-19-6-4-5-13-30-19)15-25-23-9-7-18-14-20(32)8-10-21(18)22(23)11-12-28(17,25)2/h4-6,8,10,13-14,22-23,25,29,32H,1,7,9,11-12,15-16H2,2-3H3,(H,31,33)/b26-24-/t22?,23?,25?,28-/m1/s1.
What are the key properties of (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(13S)-3-hydroxy-13-methyl-17-methylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]-2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 88936424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).