N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide

C29H41N7O3 — CID 158452259

IUPACN-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide
SMILESCOc1nc(CN2CCN(C(C)=O)CC2)cc2cc(C(NC(=O)c3ccnn3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C29H41N7O3/c1-20(37)36-15-13-35(14-16-36)19-23-17-22-18-24(32-27(22)29(31-23)39-3)26(21-9-7-5-4-6-8-10-21)33-28(38)25-11-12-30-34(25)2/h11-12,17-18,21,26,32H,4-10,13-16,19H2,1-3H3,(H,33,38)
InChIKeyHEDHSRGODRVOPB-UHFFFAOYSA-N
MW535.69 g/mol
LogP3.80
Rot. Bonds7

About N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide

N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 158452259) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide
PubChem CID158452259
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC NameN-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide
SMILESCOc1nc(CN2CCN(C(C)=O)CC2)cc2cc(C(NC(=O)c3ccnn3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C29H41N7O3/c1-20(37)36-15-13-35(14-16-36)19-23-17-22-18-24(32-27(22)29(31-23)39-3)26(21-9-7-5-4-6-8-10-21)33-28(38)25-11-12-30-34(25)2/h11-12,17-18,21,26,32H,4-10,13-16,19H2,1-3H3,(H,33,38)
InChIKeyHEDHSRGODRVOPB-UHFFFAOYSA-N
XLogP3.80
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide (CID 158452259) is N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide is COc1nc(CN2CCN(C(C)=O)CC2)cc2cc(C(NC(=O)c3ccnn3C)C3CCCCCCC3)[nH]c12.
What is the InChIKey of N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is HEDHSRGODRVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-20(37)36-15-13-35(14-16-36)19-23-17-22-18-24(32-27(22)29(31-23)39-3)26(21-9-7-5-4-6-8-10-21)33-28(38)25-11-12-30-34(25)2/h11-12,17-18,21,26,32H,4-10,13-16,19H2,1-3H3,(H,33,38).
What are the key properties of N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide?
N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-acetylpiperazin-1-yl)methyl]-7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl]-cyclooctylmethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158452259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).