N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide

C35H37N3O3 — CID 3845391

IUPACN-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide
SMILESC#CC1(O)CCC2C3CCC4=CC(=NNC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21CC
InChIInChI=1S/C35H37N3O3/c1-3-34-18-16-24-23-15-13-22(20-21(23)12-14-25(24)29(34)17-19-35(34,41)4-2)37-38-33(40)28-10-7-9-27-31(28)36-30-11-6-5-8-26(30)32(27)39/h2,5-11,20,23-25,29,41H,3,12-19H2,1H3,(H,36,39)(H,38,40)
InChIKeyMMPFAQBCJMMYGH-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.09
Rot. Bonds3

About N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide

N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 3845391) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide
PubChem CID3845391
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC NameN-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide
SMILESC#CC1(O)CCC2C3CCC4=CC(=NNC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21CC
InChIInChI=1S/C35H37N3O3/c1-3-34-18-16-24-23-15-13-22(20-21(23)12-14-25(24)29(34)17-19-35(34,41)4-2)37-38-33(40)28-10-7-9-27-31(28)36-30-11-6-5-8-26(30)32(27)39/h2,5-11,20,23-25,29,41H,3,12-19H2,1H3,(H,36,39)(H,38,40)
InChIKeyMMPFAQBCJMMYGH-UHFFFAOYSA-N
XLogP6.09
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.09
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide (CID 3845391) is N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide is C#CC1(O)CCC2C3CCC4=CC(=NNC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21CC.
What is the InChIKey of N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is MMPFAQBCJMMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-3-34-18-16-24-23-15-13-22(20-21(23)12-14-25(24)29(34)17-19-35(34,41)4-2)37-38-33(40)28-10-7-9-27-31(28)36-30-11-6-5-8-26(30)32(27)39/h2,5-11,20,23-25,29,41H,3,12-19H2,1H3,(H,36,39)(H,38,40).
What are the key properties of N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide?
N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 3845391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).