6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine

C29H41N5 — CID 118152921

IUPAC6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCc1cc2[nH]c(CCCN3CCCCC3)cc2c(-c2ccc(N3CCN(C(C)C)CC3)cc2)n1
InChIInChI=1S/C29H41N5/c1-22(2)33-16-18-34(19-17-33)26-11-9-24(10-12-26)29-27-21-25(31-28(27)20-23(3)30-29)8-7-15-32-13-5-4-6-14-32/h9-12,20-22,31H,4-8,13-19H2,1-3H3
InChIKeyMSKRATBCARJBLQ-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.49
Rot. Bonds7

About 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine

6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 118152921) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID118152921
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC Name6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCc1cc2[nH]c(CCCN3CCCCC3)cc2c(-c2ccc(N3CCN(C(C)C)CC3)cc2)n1
InChIInChI=1S/C29H41N5/c1-22(2)33-16-18-34(19-17-33)26-11-9-24(10-12-26)29-27-21-25(31-28(27)20-23(3)30-29)8-7-15-32-13-5-4-6-14-32/h9-12,20-22,31H,4-8,13-19H2,1-3H3
InChIKeyMSKRATBCARJBLQ-UHFFFAOYSA-N
XLogP5.49
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine (CID 118152921) is 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine is Cc1cc2[nH]c(CCCN3CCCCC3)cc2c(-c2ccc(N3CCN(C(C)C)CC3)cc2)n1.
What is the InChIKey of 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is MSKRATBCARJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-22(2)33-16-18-34(19-17-33)26-11-9-24(10-12-26)29-27-21-25(31-28(27)20-23(3)30-29)8-7-15-32-13-5-4-6-14-32/h9-12,20-22,31H,4-8,13-19H2,1-3H3.
What are the key properties of 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine?
6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 459.68 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-piperidin-1-ylpropyl)-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 118152921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).