N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide

C27H21ClN6O3 — CID 162652620

IUPACN-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2C1=O)c1ccncc1
InChIInChI=1S/C27H21ClN6O3/c28-18-1-3-21-23(15-18)30-10-7-24(21)33-13-11-32(12-14-33)19-2-4-20-22(16-19)27(37)34(26(20)36)31-25(35)17-5-8-29-9-6-17/h1-10,15-16H,11-14H2,(H,31,35)
InChIKeyTWCMIBJBMBFCGX-UHFFFAOYSA-N
MW512.96 g/mol
LogP3.55
Rot. Bonds4

About N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide

N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide (PubChem CID 162652620) has the molecular formula C27H21ClN6O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
PubChem CID162652620
Molecular FormulaC27H21ClN6O3
Molecular Weight512.96 g/mol
Exact Mass512.14
IUPAC NameN-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2C1=O)c1ccncc1
InChIInChI=1S/C27H21ClN6O3/c28-18-1-3-21-23(15-18)30-10-7-24(21)33-13-11-32(12-14-33)19-2-4-20-22(16-19)27(37)34(26(20)36)31-25(35)17-5-8-29-9-6-17/h1-10,15-16H,11-14H2,(H,31,35)
InChIKeyTWCMIBJBMBFCGX-UHFFFAOYSA-N
XLogP3.55
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide (CID 162652620) is N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide is O=C(NN1C(=O)c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2C1=O)c1ccncc1.
What is the InChIKey of N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The InChIKey is TWCMIBJBMBFCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3/c28-18-1-3-21-23(15-18)30-10-7-24(21)33-13-11-32(12-14-33)19-2-4-20-22(16-19)27(37)34(26(20)36)31-25(35)17-5-8-29-9-6-17/h1-10,15-16H,11-14H2,(H,31,35).
What are the key properties of N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide has a molecular weight of 512.96 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162652620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).