5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide

C25H28ClN5O2 — CID 169148762

IUPAC5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(Cl)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H28ClN5O2/c1-27-25(33)22-5-4-20(14-28-22)30-10-7-19(8-11-30)31-9-6-17(15-31)23-12-16-2-3-18(26)13-21(16)24(32)29-23/h2-5,12-14,17,19H,6-11,15H2,1H3,(H,27,33)(H,29,32)
InChIKeyGXJUKANVDBXVTP-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.39
Rot. Bonds4

About 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169148762) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID169148762
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(Cl)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H28ClN5O2/c1-27-25(33)22-5-4-20(14-28-22)30-10-7-19(8-11-30)31-9-6-17(15-31)23-12-16-2-3-18(26)13-21(16)24(32)29-23/h2-5,12-14,17,19H,6-11,15H2,1H3,(H,27,33)(H,29,32)
InChIKeyGXJUKANVDBXVTP-UHFFFAOYSA-N
XLogP3.39
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide (CID 169148762) is 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(Cl)cc5c(=O)[nH]4)C3)CC2)cn1.
What is the InChIKey of 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is GXJUKANVDBXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-27-25(33)22-5-4-20(14-28-22)30-10-7-19(8-11-30)31-9-6-17(15-31)23-12-16-2-3-18(26)13-21(16)24(32)29-23/h2-5,12-14,17,19H,6-11,15H2,1H3,(H,27,33)(H,29,32).
What are the key properties of 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169148762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).