N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide

C27H39N3O2 — CID 171157719

IUPACN-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)C1CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H39N3O2/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32)/t19-,20?,21?,22?,23?,24?,26-,27+/m0/s1
InChIKeyUVRRRKXFKURMGX-JUMVASMZSA-N
MW437.63 g/mol
LogP5.21
Rot. Bonds3

About N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide

N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 171157719) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide
PubChem CID171157719
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC NameN-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)C1CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H39N3O2/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32)/t19-,20?,21?,22?,23?,24?,26-,27+/m0/s1
InChIKeyUVRRRKXFKURMGX-JUMVASMZSA-N
XLogP5.21
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
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'}

Analyze N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[1-[(3S,5R,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide
CID 163071535
N-[(Z)-[(3R,5S,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 124766428
N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 11903109
N-[(Z)-[(5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 134089888
[1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
CID 11873842
[(E)-1-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]thiourea
CID 172972342
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyridin-4-ylsulfinylethanone
CID 21310325
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide (CID 171157719) is N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide is CC(=NNC(=O)c1ccncc1)C1CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is UVRRRKXFKURMGX-JUMVASMZSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32)/t19-,20?,21?,22?,23?,24?,26-,27+/m0/s1.
What are the key properties of N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide?
N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 171157719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).