N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide

C23H27N5O — CID 11603486

IUPACN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C23H27N5O/c29-23(21-17-19-7-1-2-8-20(19)18-26-21)25-11-5-6-12-27-13-15-28(16-14-27)22-9-3-4-10-24-22/h1-4,7-10,17-18H,5-6,11-16H2,(H,25,29)
InChIKeyBMLRTLPESFVXBM-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.96
Rot. Bonds7

About N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide

N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide (PubChem CID 11603486) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
PubChem CID11603486
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C23H27N5O/c29-23(21-17-19-7-1-2-8-20(19)18-26-21)25-11-5-6-12-27-13-15-28(16-14-27)22-9-3-4-10-24-22/h1-4,7-10,17-18H,5-6,11-16H2,(H,25,29)
InChIKeyBMLRTLPESFVXBM-UHFFFAOYSA-N
XLogP2.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide (CID 11603486) is N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide is O=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide?
The InChIKey is BMLRTLPESFVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c29-23(21-17-19-7-1-2-8-20(19)18-26-21)25-11-5-6-12-27-13-15-28(16-14-27)22-9-3-4-10-24-22/h1-4,7-10,17-18H,5-6,11-16H2,(H,25,29).
What are the key properties of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide?
N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11603486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).