N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide

C28H32N6O — CID 3277033

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide
SMILESCN1CCN(CCCN(Cc2ccnn2-c2ccccc2)C(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C28H32N6O/c1-31-16-18-32(19-17-31)14-7-15-33(22-26-12-13-30-34(26)25-9-3-2-4-10-25)28(35)24-20-23-8-5-6-11-27(23)29-21-24/h2-6,8-13,20-21H,7,14-19,22H2,1H3
InChIKeySJUYGJQOBFXPJD-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.70
Rot. Bonds8

About N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide (PubChem CID 3277033) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide
PubChem CID3277033
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide
SMILESCN1CCN(CCCN(Cc2ccnn2-c2ccccc2)C(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C28H32N6O/c1-31-16-18-32(19-17-31)14-7-15-33(22-26-12-13-30-34(26)25-9-3-2-4-10-25)28(35)24-20-23-8-5-6-11-27(23)29-21-24/h2-6,8-13,20-21H,7,14-19,22H2,1H3
InChIKeySJUYGJQOBFXPJD-UHFFFAOYSA-N
XLogP3.70
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide (CID 3277033) is N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide is CN1CCN(CCCN(Cc2ccnn2-c2ccccc2)C(=O)c2cnc3ccccc3c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide?
The InChIKey is SJUYGJQOBFXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-31-16-18-32(19-17-31)14-7-15-33(22-26-12-13-30-34(26)25-9-3-2-4-10-25)28(35)24-20-23-8-5-6-11-27(23)29-21-24/h2-6,8-13,20-21H,7,14-19,22H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(2-phenylpyrazol-3-yl)methyl]quinoline-3-carboxamide is sourced from PubChem (CID 3277033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).