2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide

C39H43N3O6 — CID 71835676

IUPAC2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3cc(-c4ccccc4)nc4ccccc34)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C39H43N3O6/c1-36-15-12-30-31(39(36,47)18-14-29(36)25-19-34(44)48-22-25)13-17-38(46)21-26(43)11-16-37(30,38)23-40-42-35(45)28-20-33(24-7-3-2-4-8-24)41-32-10-6-5-9-27(28)32/h2-10,19-20,23,26,29-31,43,46-47H,11-18,21-22H2,1H3,(H,42,45)/t26-,29?,30+,31-,36?,37?,38?,39?/m1/s1
InChIKeyZIOPTNAQQBNLAA-CCNZDUCUSA-N
MW649.79 g/mol
LogP5.33
Rot. Bonds5

About 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide

2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide (PubChem CID 71835676) has the molecular formula C39H43N3O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide
PubChem CID71835676
Molecular FormulaC39H43N3O6
Molecular Weight649.79 g/mol
Exact Mass649.32
IUPAC Name2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide
SMILESCC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3cc(-c4ccccc4)nc4ccccc34)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C39H43N3O6/c1-36-15-12-30-31(39(36,47)18-14-29(36)25-19-34(44)48-22-25)13-17-38(46)21-26(43)11-16-37(30,38)23-40-42-35(45)28-20-33(24-7-3-2-4-8-24)41-32-10-6-5-9-27(28)32/h2-10,19-20,23,26,29-31,43,46-47H,11-18,21-22H2,1H3,(H,42,45)/t26-,29?,30+,31-,36?,37?,38?,39?/m1/s1
InChIKeyZIOPTNAQQBNLAA-CCNZDUCUSA-N
XLogP5.33
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide with MolForge

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Related Compounds

2-methyl-N-[[3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide
CID 3940349
N-[[3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-2-carboxamide
CID 75091936
2-methyl-N-[[3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]furan-3-carboxamide
CID 4028659
3-bromo-N-[[3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide
CID 3633123
[[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea
CID 71964010
3-[(9S,13R)-10-(2,2-dimethoxyethyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 44667541
[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90473958
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dichloroacetate
CID 145453240
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxyiminomethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 171157750
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 172952625
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124898421
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040448

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide (CID 71835676) is 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide is CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34C=NNC(=O)c3cc(-c4ccccc4)nc4ccccc34)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide?
The InChIKey is ZIOPTNAQQBNLAA-CCNZDUCUSA-N. The full InChI is InChI=1S/C39H43N3O6/c1-36-15-12-30-31(39(36,47)18-14-29(36)25-19-34(44)48-22-25)13-17-38(46)21-26(43)11-16-37(30,38)23-40-42-35(45)28-20-33(24-7-3-2-4-8-24)41-32-10-6-5-9-27(28)32/h2-10,19-20,23,26,29-31,43,46-47H,11-18,21-22H2,1H3,(H,42,45)/t26-,29?,30+,31-,36?,37?,38?,39?/m1/s1.
What are the key properties of 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide?
2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide has a molecular weight of 649.79 g/mol, XLogP of 5.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 71835676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).