ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone

C22H30N6O2 — CID 145145747

IUPACethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
SMILESCC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C20H24N6O2.C2H6/c21-16(15-5-1-2-6-18(15)27)12-17(19(22)23)25-8-10-26(11-9-25)20(28)14-4-3-7-24-13-14;1-2/h1-7,12-13,27H,8-11,21-23H2;1-2H3/b16-12-;
InChIKeyOCQQGSPWOXZEFY-PXJKFVASSA-N
MW410.52 g/mol
LogP1.66
Rot. Bonds4

About ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone

ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone (PubChem CID 145145747) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
PubChem CID145145747
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Nameethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
SMILESCC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C20H24N6O2.C2H6/c21-16(15-5-1-2-6-18(15)27)12-17(19(22)23)25-8-10-26(11-9-25)20(28)14-4-3-7-24-13-14;1-2/h1-7,12-13,27H,8-11,21-23H2;1-2H3/b16-12-;
InChIKeyOCQQGSPWOXZEFY-PXJKFVASSA-N
XLogP1.66
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
N'-hydroxy-2-methyl-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanimidamide
CID 77012824
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 826549
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
2-methyl-2-phenyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 38453759
(2,3-dimethylquinoxalin-6-yl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 108533154
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462

Frequently Asked Questions

What is the IUPAC name of ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone?
The IUPAC name of ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone (CID 145145747) is ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone is CC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone?
The InChIKey is OCQQGSPWOXZEFY-PXJKFVASSA-N. The full InChI is InChI=1S/C20H24N6O2.C2H6/c21-16(15-5-1-2-6-18(15)27)12-17(19(22)23)25-8-10-26(11-9-25)20(28)14-4-3-7-24-13-14;1-2/h1-7,12-13,27H,8-11,21-23H2;1-2H3/b16-12-;.
What are the key properties of ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone?
ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 145145747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).