6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C28H32ClN5O2 — CID 66838997

IUPAC6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3cccc(Cl)c3)nc(N3CCCC3C)c2)C(C)C1
InChIInChI=1S/C28H32ClN5O2/c1-18-12-22(28(35)36)16-30-27(18)32-10-11-33(20(3)17-32)24-14-25(21-7-4-8-23(29)13-21)31-26(15-24)34-9-5-6-19(34)2/h4,7-8,12-16,19-20H,5-6,9-11,17H2,1-3H3,(H,35,36)
InChIKeyZZRXISWCPXUNCW-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.51
Rot. Bonds5

About 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid

6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 66838997) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID66838997
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3cccc(Cl)c3)nc(N3CCCC3C)c2)C(C)C1
InChIInChI=1S/C28H32ClN5O2/c1-18-12-22(28(35)36)16-30-27(18)32-10-11-33(20(3)17-32)24-14-25(21-7-4-8-23(29)13-21)31-26(15-24)34-9-5-6-19(34)2/h4,7-8,12-16,19-20H,5-6,9-11,17H2,1-3H3,(H,35,36)
InChIKeyZZRXISWCPXUNCW-UHFFFAOYSA-N
XLogP5.51
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 66838997) is 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3cccc(Cl)c3)nc(N3CCCC3C)c2)C(C)C1.
What is the InChIKey of 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is ZZRXISWCPXUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-18-12-22(28(35)36)16-30-27(18)32-10-11-33(20(3)17-32)24-14-25(21-7-4-8-23(29)13-21)31-26(15-24)34-9-5-6-19(34)2/h4,7-8,12-16,19-20H,5-6,9-11,17H2,1-3H3,(H,35,36).
What are the key properties of 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 506.05 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-chlorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 66838997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).