4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

About 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (PubChem CID 174452095) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name	4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
PubChem CID	174452095
Molecular Formula	C25H26ClN5O2S
Molecular Weight	496.04 g/mol
Exact Mass	495.15
IUPAC Name	4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
SMILES	COCC1CN(Cc2ccc(-c3ccc(Cl)s3)cn2)CC(C=O)N1Cc1cc2cnccc2[nH]1
InChI	InChI=1S/C25H26ClN5O2S/c1-33-16-22-14-30(11-19-3-2-17(10-28-19)24-4-5-25(26)34-24)13-21(15-32)31(22)12-20-8-18-9-27-7-6-23(18)29-20/h2-10,15,21-22,29H,11-14,16H2,1H3
InChIKey	JFJMSCPLEDQJGJ-UHFFFAOYSA-N
XLogP	4.24
TPSA	74.35 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.04
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The IUPAC name of 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (CID 174452095) is 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.

What is the SMILES notation for 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The canonical SMILES for 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is COCC1CN(Cc2ccc(-c3ccc(Cl)s3)cn2)CC(C=O)N1Cc1cc2cnccc2[nH]1.

What is the InChIKey of 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The InChIKey is JFJMSCPLEDQJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-33-16-22-14-30(11-19-3-2-17(10-28-19)24-4-5-25(26)34-24)13-21(15-32)31(22)12-20-8-18-9-27-7-6-23(18)29-20/h2-10,15,21-22,29H,11-14,16H2,1H3.

What are the key properties of 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde has a molecular weight of 496.04 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174452095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).