2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde

C35H37N5O3S — CID 87313659

IUPAC2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NC(C=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)36-21-34(37-32)38-33(24-41)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,24,26,29,31,33H,19-20,22-23H2,1-2H3,(H,37,38)
InChIKeyZTRXMEDGXCTZGN-UHFFFAOYSA-N
MW607.78 g/mol
LogP6.07
Rot. Bonds11

About 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde

2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde (PubChem CID 87313659) has the molecular formula C35H37N5O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde
PubChem CID87313659
Molecular FormulaC35H37N5O3S
Molecular Weight607.78 g/mol
Exact Mass607.26
IUPAC Name2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NC(C=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)36-21-34(37-32)38-33(24-41)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,24,26,29,31,33H,19-20,22-23H2,1-2H3,(H,37,38)
InChIKeyZTRXMEDGXCTZGN-UHFFFAOYSA-N
XLogP6.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde?
The IUPAC name of 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde (CID 87313659) is 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde.
What is the SMILES notation for 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde?
The canonical SMILES for 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde is Cc1ccc(S(=O)(=O)n2ccc3nc(NC(C=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)cnc32)cc1.
What is the InChIKey of 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde?
The InChIKey is ZTRXMEDGXCTZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)36-21-34(37-32)38-33(24-41)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,24,26,29,31,33H,19-20,22-23H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde?
2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde has a molecular weight of 607.78 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetaldehyde is sourced from PubChem (CID 87313659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).