5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide

C25H29N5O4 — CID 11612373

IUPAC5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ccccc34)C[C@H]2C)cn1
InChIInChI=1S/C25H29N5O4/c1-16-15-29(23-19-8-6-5-7-18(19)9-10-27-23)11-12-30(16)25(32)17(2)34-22-14-28-20(24(31)26-3)13-21(22)33-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,26,31)/t16-,17+/m1/s1
InChIKeyGEOXLESIBVHGGP-SJORKVTESA-N
MW463.54 g/mol
LogP2.50
Rot. Bonds6

About 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide

5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 11612373) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
PubChem CID11612373
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ccccc34)C[C@H]2C)cn1
InChIInChI=1S/C25H29N5O4/c1-16-15-29(23-19-8-6-5-7-18(19)9-10-27-23)11-12-30(16)25(32)17(2)34-22-14-28-20(24(31)26-3)13-21(22)33-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,26,31)/t16-,17+/m1/s1
InChIKeyGEOXLESIBVHGGP-SJORKVTESA-N
XLogP2.50
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide (CID 11612373) is 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ccccc34)C[C@H]2C)cn1.
What is the InChIKey of 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is GEOXLESIBVHGGP-SJORKVTESA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-15-29(23-19-8-6-5-7-18(19)9-10-27-23)11-12-30(16)25(32)17(2)34-22-14-28-20(24(31)26-3)13-21(22)33-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,26,31)/t16-,17+/m1/s1.
What are the key properties of 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2R)-4-isoquinolin-1-yl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11612373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).