7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde

C32H30N6O2 — CID 87835918

IUPAC7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde
SMILESCc1[nH]c2c(NCc3ccccc3)nccc2c1C(O)n1c(C)c(C=O)c2ccnc(NCc3ccccc3)c21
InChIInChI=1S/C32H30N6O2/c1-20-27(25-14-16-33-30(28(25)37-20)35-17-22-9-5-3-6-10-22)32(40)38-21(2)26(19-39)24-13-15-34-31(29(24)38)36-18-23-11-7-4-8-12-23/h3-16,19,32,37,40H,17-18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyQHTYMRYYIXYZPK-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.11
Rot. Bonds9

About 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde

7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde (PubChem CID 87835918) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde
PubChem CID87835918
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde
SMILESCc1[nH]c2c(NCc3ccccc3)nccc2c1C(O)n1c(C)c(C=O)c2ccnc(NCc3ccccc3)c21
InChIInChI=1S/C32H30N6O2/c1-20-27(25-14-16-33-30(28(25)37-20)35-17-22-9-5-3-6-10-22)32(40)38-21(2)26(19-39)24-13-15-34-31(29(24)38)36-18-23-11-7-4-8-12-23/h3-16,19,32,37,40H,17-18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyQHTYMRYYIXYZPK-UHFFFAOYSA-N
XLogP6.11
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde?
The IUPAC name of 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde (CID 87835918) is 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde.
What is the SMILES notation for 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde?
The canonical SMILES for 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde is Cc1[nH]c2c(NCc3ccccc3)nccc2c1C(O)n1c(C)c(C=O)c2ccnc(NCc3ccccc3)c21.
What is the InChIKey of 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde?
The InChIKey is QHTYMRYYIXYZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-20-27(25-14-16-33-30(28(25)37-20)35-17-22-9-5-3-6-10-22)32(40)38-21(2)26(19-39)24-13-15-34-31(29(24)38)36-18-23-11-7-4-8-12-23/h3-16,19,32,37,40H,17-18H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde?
7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde has a molecular weight of 530.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-1-[[7-(benzylamino)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-hydroxymethyl]-2-methylpyrrolo[2,3-c]pyridine-3-carbaldehyde is sourced from PubChem (CID 87835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).