5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

C29H38N4 — CID 166137839

IUPAC5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC1CCCN1C1(C)CCc2ccc(-c3cnc4[nH]cc(C5CCNCC5)c4c3)cc2CC1
InChIInChI=1S/C29H38N4/c1-20-4-3-15-33(20)29(2)11-7-21-5-6-23(16-24(21)8-12-29)25-17-26-27(19-32-28(26)31-18-25)22-9-13-30-14-10-22/h5-6,16-20,22,30H,3-4,7-15H2,1-2H3,(H,31,32)
InChIKeyDCUSNVVBWJLPDK-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.82
Rot. Bonds3

About 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166137839) has the molecular formula C29H38N4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID166137839
Molecular FormulaC29H38N4
Molecular Weight442.65 g/mol
Exact Mass442.31
IUPAC Name5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC1CCCN1C1(C)CCc2ccc(-c3cnc4[nH]cc(C5CCNCC5)c4c3)cc2CC1
InChIInChI=1S/C29H38N4/c1-20-4-3-15-33(20)29(2)11-7-21-5-6-23(16-24(21)8-12-29)25-17-26-27(19-32-28(26)31-18-25)22-9-13-30-14-10-22/h5-6,16-20,22,30H,3-4,7-15H2,1-2H3,(H,31,32)
InChIKeyDCUSNVVBWJLPDK-UHFFFAOYSA-N
XLogP5.82
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (CID 166137839) is 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is CC1CCCN1C1(C)CCc2ccc(-c3cnc4[nH]cc(C5CCNCC5)c4c3)cc2CC1.
What is the InChIKey of 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DCUSNVVBWJLPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4/c1-20-4-3-15-33(20)29(2)11-7-21-5-6-23(16-24(21)8-12-29)25-17-26-27(19-32-28(26)31-18-25)22-9-13-30-14-10-22/h5-6,16-20,22,30H,3-4,7-15H2,1-2H3,(H,31,32).
What are the key properties of 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 442.65 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166137839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).