4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide

C23H28N6O4 — CID 45487325

IUPAC4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]ccc34)C[C@H]2C)cn1
InChIInChI=1S/C23H28N6O4/c1-14-13-28(21-16-5-7-25-17(16)6-8-26-21)9-10-29(14)23(31)15(2)33-20-12-27-18(22(30)24-3)11-19(20)32-4/h5-8,11-12,14-15,25H,9-10,13H2,1-4H3,(H,24,30)/t14-,15+/m1/s1
InChIKeyIXLOAKYSBRSRLJ-CABCVRRESA-N
MW452.52 g/mol
LogP1.83
Rot. Bonds6

About 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide

4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide (PubChem CID 45487325) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
PubChem CID45487325
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]ccc34)C[C@H]2C)cn1
InChIInChI=1S/C23H28N6O4/c1-14-13-28(21-16-5-7-25-17(16)6-8-26-21)9-10-29(14)23(31)15(2)33-20-12-27-18(22(30)24-3)11-19(20)32-4/h5-8,11-12,14-15,25H,9-10,13H2,1-4H3,(H,24,30)/t14-,15+/m1/s1
InChIKeyIXLOAKYSBRSRLJ-CABCVRRESA-N
XLogP1.83
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The IUPAC name of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide (CID 45487325) is 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]ccc34)C[C@H]2C)cn1.
What is the InChIKey of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
The InChIKey is IXLOAKYSBRSRLJ-CABCVRRESA-N. The full InChI is InChI=1S/C23H28N6O4/c1-14-13-28(21-16-5-7-25-17(16)6-8-26-21)9-10-29(14)23(31)15(2)33-20-12-27-18(22(30)24-3)11-19(20)32-4/h5-8,11-12,14-15,25H,9-10,13H2,1-4H3,(H,24,30)/t14-,15+/m1/s1.
What are the key properties of 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide?
4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 45487325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).