N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide

C45H50N4O4 — CID 91109422

IUPACN-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNC(=O)c6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H50N4O4/c1-4-45(53)20-16-38-35-14-13-32-26-34(50)28-37(41(32)36(35)15-19-44(38,45)3)30-9-11-31(12-10-30)42(51)48-21-7-5-6-8-22-49-43(52)33-18-24-47-40(27-33)39-25-29(2)17-23-46-39/h1,9-12,17-18,23-28,35-36,38,50,53H,5-8,13-16,19-22H2,2-3H3,(H,48,51)(H,49,52)/t35-,36+,38+,44+,45-/m1/s1
InChIKeyACUOSLGHEDKVAF-OUYARTRFSA-N
MW710.92 g/mol
LogP7.77
Rot. Bonds11

About N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide

N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (PubChem CID 91109422) has the molecular formula C45H50N4O4 and a molecular weight of 710.92 g/mol. Its IUPAC name is N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
PubChem CID91109422
Molecular FormulaC45H50N4O4
Molecular Weight710.92 g/mol
Exact Mass710.38
IUPAC NameN-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESC#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNC(=O)c6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H50N4O4/c1-4-45(53)20-16-38-35-14-13-32-26-34(50)28-37(41(32)36(35)15-19-44(38,45)3)30-9-11-31(12-10-30)42(51)48-21-7-5-6-8-22-49-43(52)33-18-24-47-40(27-33)39-25-29(2)17-23-46-39/h1,9-12,17-18,23-28,35-36,38,50,53H,5-8,13-16,19-22H2,2-3H3,(H,48,51)(H,49,52)/t35-,36+,38+,44+,45-/m1/s1
InChIKeyACUOSLGHEDKVAF-OUYARTRFSA-N
XLogP7.77
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide with MolForge

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Related Compounds

2-[5-(3-ethyl-4-hydroxyphenyl)-1-oxo-indan-2-yl]-N-pyridin-2-ylmethyl-acetamide
CID 44452189
N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide
CID 10747298
2-[(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)acetamide
CID 11647695
2-[(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-(pyridin-2-ylmethyl)acetamide
CID 53319853
N-[3-(3-fluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl]-2-hydroxybenzamide
CID 174212524
4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]-N-[6-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylamino]hexyl]benzamide
CID 90941090
(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-1-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 91556206
bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)
CID 139201976
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;pyridine-3-carboxamide
CID 168349488
2-(5,6-Diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone
CID 170728758
N,N-diethyl-5-(7-hydroxyspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)pyridine-2-carboxamide
CID 11956101
2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 44407548

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (CID 91109422) is N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(-c5ccc(C(=O)NCCCCCCNC(=O)c6ccnc(-c7cc(C)ccn7)c6)cc5)c4[C@H]3CC[C@@]21C.
What is the InChIKey of N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The InChIKey is ACUOSLGHEDKVAF-OUYARTRFSA-N. The full InChI is InChI=1S/C45H50N4O4/c1-4-45(53)20-16-38-35-14-13-32-26-34(50)28-37(41(32)36(35)15-19-44(38,45)3)30-9-11-31(12-10-30)42(51)48-21-7-5-6-8-22-49-43(52)33-18-24-47-40(27-33)39-25-29(2)17-23-46-39/h1,9-12,17-18,23-28,35-36,38,50,53H,5-8,13-16,19-22H2,2-3H3,(H,48,51)(H,49,52)/t35-,36+,38+,44+,45-/m1/s1.
What are the key properties of N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide has a molecular weight of 710.92 g/mol, XLogP of 7.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[(8R,9S,13S,14S,17S)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 91109422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).