N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

C27H33N6O2+ — CID 57399462

IUPACN-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIInChI=1S/C27H32N6O2/c1-31-25(16-21-9-10-24(30-26(21)31)22-17-28-29-18-22)27(34)32(11-14-33(2)12-4-5-13-33)19-20-7-6-8-23(15-20)35-3/h6-10,15-18H,4-5,11-14,19H2,1-3H3/p+1
InChIKeyDBIVXVCVFWAGCX-UHFFFAOYSA-O
MW473.60 g/mol
LogP3.85
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 57399462) has the molecular formula C27H33N6O2+ and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID57399462
Molecular FormulaC27H33N6O2+
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1
InChIInChI=1S/C27H32N6O2/c1-31-25(16-21-9-10-24(30-26(21)31)22-17-28-29-18-22)27(34)32(11-14-33(2)12-4-5-13-33)19-20-7-6-8-23(15-20)35-3/h6-10,15-18H,4-5,11-14,19H2,1-3H3/p+1
InChIKeyDBIVXVCVFWAGCX-UHFFFAOYSA-O
XLogP3.85
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 57399462) is N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is COc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is DBIVXVCVFWAGCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N6O2/c1-31-25(16-21-9-10-24(30-26(21)31)22-17-28-29-18-22)27(34)32(11-14-33(2)12-4-5-13-33)19-20-7-6-8-23(15-20)35-3/h6-10,15-18H,4-5,11-14,19H2,1-3H3/p+1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 57399462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).