N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide

C25H28N6O2 — CID 86953714

IUPACN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCOc1ccccc1C(NC(=O)N1CCC(c2c[nH]c3ncccc23)CC1)c1nccn1C
InChIInChI=1S/C25H28N6O2/c1-30-15-12-27-24(30)22(19-6-3-4-8-21(19)33-2)29-25(32)31-13-9-17(10-14-31)20-16-28-23-18(20)7-5-11-26-23/h3-8,11-12,15-17,22H,9-10,13-14H2,1-2H3,(H,26,28)(H,29,32)
InChIKeyWSBYBKAOOVAMAS-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.98
Rot. Bonds5

About N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide

N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 86953714) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID86953714
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCOc1ccccc1C(NC(=O)N1CCC(c2c[nH]c3ncccc23)CC1)c1nccn1C
InChIInChI=1S/C25H28N6O2/c1-30-15-12-27-24(30)22(19-6-3-4-8-21(19)33-2)29-25(32)31-13-9-17(10-14-31)20-16-28-23-18(20)7-5-11-26-23/h3-8,11-12,15-17,22H,9-10,13-14H2,1-2H3,(H,26,28)(H,29,32)
InChIKeyWSBYBKAOOVAMAS-UHFFFAOYSA-N
XLogP3.98
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (CID 86953714) is N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is COc1ccccc1C(NC(=O)N1CCC(c2c[nH]c3ncccc23)CC1)c1nccn1C.
What is the InChIKey of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is WSBYBKAOOVAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30-15-12-27-24(30)22(19-6-3-4-8-21(19)33-2)29-25(32)31-13-9-17(10-14-31)20-16-28-23-18(20)7-5-11-26-23/h3-8,11-12,15-17,22H,9-10,13-14H2,1-2H3,(H,26,28)(H,29,32).
What are the key properties of N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 86953714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).