3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride

C21H32ClN5O2 — CID 70499635

IUPAC3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride
SMILESCl.NC(=O)C1C2CCC(C2)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H31N5O2.ClH/c22-20(27)18-15-5-6-16(14-15)19(18)21(28)24-8-3-9-25-10-12-26(13-11-25)17-4-1-2-7-23-17;/h1-2,4,7,15-16,18-19H,3,5-6,8-14H2,(H2,22,27)(H,24,28);1H
InChIKeyQIOGJWITMLZPIO-UHFFFAOYSA-N
MW421.97 g/mol
LogP1.28
Rot. Bonds7

About 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride

3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride (PubChem CID 70499635) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride
PubChem CID70499635
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC Name3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride
SMILESCl.NC(=O)C1C2CCC(C2)C1C(=O)NCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H31N5O2.ClH/c22-20(27)18-15-5-6-16(14-15)19(18)21(28)24-8-3-9-25-10-12-26(13-11-25)17-4-1-2-7-23-17;/h1-2,4,7,15-16,18-19H,3,5-6,8-14H2,(H2,22,27)(H,24,28);1H
InChIKeyQIOGJWITMLZPIO-UHFFFAOYSA-N
XLogP1.28
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
CID 139835097
N-(3-piperazin-1-ylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119393580
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 119572479
2-[(1-pyridin-2-ylpiperidin-4-yl)amino]ethylurea
CID 83111405
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
1,1-dimethyl-3-[2-[4-(1-pyridin-2-ylpiperidin-4-yl)piperidin-1-yl]ethyl]urea
CID 71378137
3-cyclopentyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438818

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride?
The IUPAC name of 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride (CID 70499635) is 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride?
The canonical SMILES for 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride is Cl.NC(=O)C1C2CCC(C2)C1C(=O)NCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride?
The InChIKey is QIOGJWITMLZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.ClH/c22-20(27)18-15-5-6-16(14-15)19(18)21(28)24-8-3-9-25-10-12-26(13-11-25)17-4-1-2-7-23-17;/h1-2,4,7,15-16,18-19H,3,5-6,8-14H2,(H2,22,27)(H,24,28);1H.
What are the key properties of 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride?
3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 70499635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).