2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol

C23H31N7O — CID 155739945

IUPAC2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol
SMILESN/C=C(\C=N\C1CCN(C2CCNCC2)CC1)c1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C23H31N7O/c24-14-16(15-27-17-7-11-30(12-8-17)18-5-9-26-10-6-18)20-13-21(28-29-23(20)25)19-3-1-2-4-22(19)31/h1-4,13-15,17-18,26,31H,5-12,24H2,(H2,25,29)/b16-14+,27-15+
InChIKeyOHTMQKJWBVPSCR-ZHLOSUHFSA-N
MW421.55 g/mol
LogP2.02
Rot. Bonds5

About 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol (PubChem CID 155739945) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol
PubChem CID155739945
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol
SMILESN/C=C(\C=N\C1CCN(C2CCNCC2)CC1)c1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C23H31N7O/c24-14-16(15-27-17-7-11-30(12-8-17)18-5-9-26-10-6-18)20-13-21(28-29-23(20)25)19-3-1-2-4-22(19)31/h1-4,13-15,17-18,26,31H,5-12,24H2,(H2,25,29)/b16-14+,27-15+
InChIKeyOHTMQKJWBVPSCR-ZHLOSUHFSA-N
XLogP2.02
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol (CID 155739945) is 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol is N/C=C(\C=N\C1CCN(C2CCNCC2)CC1)c1cc(-c2ccccc2O)nnc1N.
What is the InChIKey of 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol?
The InChIKey is OHTMQKJWBVPSCR-ZHLOSUHFSA-N. The full InChI is InChI=1S/C23H31N7O/c24-14-16(15-27-17-7-11-30(12-8-17)18-5-9-26-10-6-18)20-13-21(28-29-23(20)25)19-3-1-2-4-22(19)31/h1-4,13-15,17-18,26,31H,5-12,24H2,(H2,25,29)/b16-14+,27-15+.
What are the key properties of 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol has a molecular weight of 421.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(Z)-1-amino-3-(1-piperidin-4-ylpiperidin-4-yl)iminoprop-1-en-2-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 155739945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).