1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C29H35N5O — CID 118676619

IUPAC1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCC1(C)CC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1Cc1ccccc1
InChIInChI=1S/C29H35N5O/c1-29(2)16-23(20-33(29)19-22-8-4-3-5-9-22)18-32-14-13-26-27(32)12-11-25(31-26)24-17-30-34(21-24)28-10-6-7-15-35-28/h3-5,8-9,11-14,17,21,23,28H,6-7,10,15-16,18-20H2,1-2H3
InChIKeyHAWXBZGNJAFYEQ-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.90
Rot. Bonds6

About 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 118676619) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID118676619
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCC1(C)CC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1Cc1ccccc1
InChIInChI=1S/C29H35N5O/c1-29(2)16-23(20-33(29)19-22-8-4-3-5-9-22)18-32-14-13-26-27(32)12-11-25(31-26)24-17-30-34(21-24)28-10-6-7-15-35-28/h3-5,8-9,11-14,17,21,23,28H,6-7,10,15-16,18-20H2,1-2H3
InChIKeyHAWXBZGNJAFYEQ-UHFFFAOYSA-N
XLogP5.90
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 118676619) is 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is CC1(C)CC(Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is HAWXBZGNJAFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-29(2)16-23(20-33(29)19-22-8-4-3-5-9-22)18-32-14-13-26-27(32)12-11-25(31-26)24-17-30-34(21-24)28-10-6-7-15-35-28/h3-5,8-9,11-14,17,21,23,28H,6-7,10,15-16,18-20H2,1-2H3.
What are the key properties of 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 469.63 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).