N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride

C28H45ClN6O3 — CID 18353138

IUPACN-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride
SMILESCCCN(CC1CCN(C(=O)N(CC)CC)CC1)C(C)Cc1cccc(NC(=O)C2=NNC(=O)CC2)c1.Cl
InChIInChI=1S/C28H44N6O3.ClH/c1-5-15-34(20-22-13-16-33(17-14-22)28(37)32(6-2)7-3)21(4)18-23-9-8-10-24(19-23)29-27(36)25-11-12-26(35)31-30-25;/h8-10,19,21-22H,5-7,11-18,20H2,1-4H3,(H,29,36)(H,31,35);1H
InChIKeyBCXSWAWINNFOBW-UHFFFAOYSA-N
MW549.16 g/mol
LogP4.13
Rot. Bonds11

About N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride

N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride (PubChem CID 18353138) has the molecular formula C28H45ClN6O3 and a molecular weight of 549.16 g/mol. Its IUPAC name is N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride
PubChem CID18353138
Molecular FormulaC28H45ClN6O3
Molecular Weight549.16 g/mol
Exact Mass548.32
IUPAC NameN-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride
SMILESCCCN(CC1CCN(C(=O)N(CC)CC)CC1)C(C)Cc1cccc(NC(=O)C2=NNC(=O)CC2)c1.Cl
InChIInChI=1S/C28H44N6O3.ClH/c1-5-15-34(20-22-13-16-33(17-14-22)28(37)32(6-2)7-3)21(4)18-23-9-8-10-24(19-23)29-27(36)25-11-12-26(35)31-30-25;/h8-10,19,21-22H,5-7,11-18,20H2,1-4H3,(H,29,36)(H,31,35);1H
InChIKeyBCXSWAWINNFOBW-UHFFFAOYSA-N
XLogP4.13
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.16
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride (CID 18353138) is N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride is CCCN(CC1CCN(C(=O)N(CC)CC)CC1)C(C)Cc1cccc(NC(=O)C2=NNC(=O)CC2)c1.Cl.
What is the InChIKey of N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride?
The InChIKey is BCXSWAWINNFOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O3.ClH/c1-5-15-34(20-22-13-16-33(17-14-22)28(37)32(6-2)7-3)21(4)18-23-9-8-10-24(19-23)29-27(36)25-11-12-26(35)31-30-25;/h8-10,19,21-22H,5-7,11-18,20H2,1-4H3,(H,29,36)(H,31,35);1H.
What are the key properties of N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride?
N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride has a molecular weight of 549.16 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride is sourced from PubChem (CID 18353138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).