4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one

C29H38N6O — CID 166630951

IUPAC4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ccnc6[nH]ccc56)CC4)C3)cc2)CC1
InChIInChI=1S/C29H38N6O/c1-28(2)9-15-33(16-10-28)19-22-3-5-23(6-4-22)35-20-26(36)32-29(21-35)11-17-34(18-12-29)25-8-14-31-27-24(25)7-13-30-27/h3-8,13-14H,9-12,15-21H2,1-2H3,(H,30,31)(H,32,36)
InChIKeyPIIPLBAYSZUVEO-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.16
Rot. Bonds4

About 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 166630951) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID166630951
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ccnc6[nH]ccc56)CC4)C3)cc2)CC1
InChIInChI=1S/C29H38N6O/c1-28(2)9-15-33(16-10-28)19-22-3-5-23(6-4-22)35-20-26(36)32-29(21-35)11-17-34(18-12-29)25-8-14-31-27-24(25)7-13-30-27/h3-8,13-14H,9-12,15-21H2,1-2H3,(H,30,31)(H,32,36)
InChIKeyPIIPLBAYSZUVEO-UHFFFAOYSA-N
XLogP4.16
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one (CID 166630951) is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ccnc6[nH]ccc56)CC4)C3)cc2)CC1.
What is the InChIKey of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is PIIPLBAYSZUVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-28(2)9-15-33(16-10-28)19-22-3-5-23(6-4-22)35-20-26(36)32-29(21-35)11-17-34(18-12-29)25-8-14-31-27-24(25)7-13-30-27/h3-8,13-14H,9-12,15-21H2,1-2H3,(H,30,31)(H,32,36).
What are the key properties of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 486.66 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166630951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).