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

C45H50N4O4 — CID 101441815

IUPACN-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESCc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)c3ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3)ccn2)c1
InChIInChI=1S/C45H50N4O4/c1-30-18-25-46-40(27-30)41-29-34(19-26-47-41)43(52)49-24-6-4-3-5-23-48-42(51)32-9-7-31(8-10-32)15-21-45(53)22-17-39-38-13-11-33-28-35(50)12-14-36(33)37(38)16-20-44(39,45)2/h7-10,12,14,18-19,25-29,37-39,50,53H,3-6,11,13,16-17,20,22-24H2,1-2H3,(H,48,51)(H,49,52)/t37-,38-,39+,44+,45+/m1/s1
InChIKeyJXHQYFNYEDJJBU-PZFYSQJCSA-N
MW710.92 g/mol
LogP7.52
Rot. Bonds10

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

N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (PubChem CID 101441815) has the molecular formula C45H50N4O4 and a molecular weight of 710.92 g/mol. Its IUPAC name is N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
PubChem CID101441815
Molecular FormulaC45H50N4O4
Molecular Weight710.92 g/mol
Exact Mass710.38
IUPAC NameN-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESCc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)c3ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3)ccn2)c1
InChIInChI=1S/C45H50N4O4/c1-30-18-25-46-40(27-30)41-29-34(19-26-47-41)43(52)49-24-6-4-3-5-23-48-42(51)32-9-7-31(8-10-32)15-21-45(53)22-17-39-38-13-11-33-28-35(50)12-14-36(33)37(38)16-20-44(39,45)2/h7-10,12,14,18-19,25-29,37-39,50,53H,3-6,11,13,16-17,20,22-24H2,1-2H3,(H,48,51)(H,49,52)/t37-,38-,39+,44+,45+/m1/s1
InChIKeyJXHQYFNYEDJJBU-PZFYSQJCSA-N
XLogP7.52
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 57.52
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-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (CID 101441815) is N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is Cc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)c3ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3)ccn2)c1.
What is the InChIKey of N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The InChIKey is JXHQYFNYEDJJBU-PZFYSQJCSA-N. The full InChI is InChI=1S/C45H50N4O4/c1-30-18-25-46-40(27-30)41-29-34(19-26-47-41)43(52)49-24-6-4-3-5-23-48-42(51)32-9-7-31(8-10-32)15-21-45(53)22-17-39-38-13-11-33-28-35(50)12-14-36(33)37(38)16-20-44(39,45)2/h7-10,12,14,18-19,25-29,37-39,50,53H,3-6,11,13,16-17,20,22-24H2,1-2H3,(H,48,51)(H,49,52)/t37-,38-,39+,44+,45+/m1/s1.
What are the key properties of N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide has a molecular weight of 710.92 g/mol, XLogP of 7.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzoyl]amino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 101441815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).