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

C26H34N6O — CID 166207328

IUPACN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCN1CCN(Cc2cccc(CNC(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2)CC1
InChIInChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)19-21-5-2-4-20(16-21)17-29-26(33)32-10-7-22(8-11-32)24-18-28-25-23(24)6-3-9-27-25/h2-6,9,16,18,22H,7-8,10-15,17,19H2,1H3,(H,27,28)(H,29,33)
InChIKeyRDADVMYAYBZJNC-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.40
Rot. Bonds5

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

N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 166207328) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID166207328
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC NameN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCN1CCN(Cc2cccc(CNC(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2)CC1
InChIInChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)19-21-5-2-4-20(16-21)17-29-26(33)32-10-7-22(8-11-32)24-18-28-25-23(24)6-3-9-27-25/h2-6,9,16,18,22H,7-8,10-15,17,19H2,1H3,(H,27,28)(H,29,33)
InChIKeyRDADVMYAYBZJNC-UHFFFAOYSA-N
XLogP3.40
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propanoic acid
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4-phenyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
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3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
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CID 162749353
3,4,5-trimethoxy-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (CID 166207328) is N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is CN1CCN(Cc2cccc(CNC(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2)CC1.
What is the InChIKey of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is RDADVMYAYBZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-30-12-14-31(15-13-30)19-21-5-2-4-20(16-21)17-29-26(33)32-10-7-22(8-11-32)24-18-28-25-23(24)6-3-9-27-25/h2-6,9,16,18,22H,7-8,10-15,17,19H2,1H3,(H,27,28)(H,29,33).
What are the key properties of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166207328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).