N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide

C25H33N3O2 — CID 171157239

IUPACN-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
SMILESC[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(=NNC(=O)c3ccncc3)CCC12
InChIInChI=1S/C25H33N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h3,9-10,13-14,18-21,29H,4-8,11-12,15H2,1-2H3,(H,28,30)/t18?,19?,20?,21?,24-,25-/m0/s1
InChIKeyXTRFLDXRIWZDQW-WFLJIZOKSA-N
MW407.56 g/mol
LogP4.49
Rot. Bonds2

About N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide

N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide (PubChem CID 171157239) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
PubChem CID171157239
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
SMILESC[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(=NNC(=O)c3ccncc3)CCC12
InChIInChI=1S/C25H33N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h3,9-10,13-14,18-21,29H,4-8,11-12,15H2,1-2H3,(H,28,30)/t18?,19?,20?,21?,24-,25-/m0/s1
InChIKeyXTRFLDXRIWZDQW-WFLJIZOKSA-N
XLogP4.49
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
4-[(2Z)-2-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-4-oxobutanoic acid
CID 124833626
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
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
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
N-[(Z)-[(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 124766670
(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 177412988
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190079

Frequently Asked Questions

What is the IUPAC name of N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide (CID 171157239) is N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide is C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(=NNC(=O)c3ccncc3)CCC12.
What is the InChIKey of N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is XTRFLDXRIWZDQW-WFLJIZOKSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h3,9-10,13-14,18-21,29H,4-8,11-12,15H2,1-2H3,(H,28,30)/t18?,19?,20?,21?,24-,25-/m0/s1.
What are the key properties of N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide?
N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 171157239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).