4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

C29H32N6O — CID 122183750

IUPAC4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C29H32N6O/c1-22-6-11-27(17-28(22)35-21-26(19-31-35)25-5-3-12-30-18-25)32-29(36)24-9-7-23(8-10-24)20-34-14-4-13-33(2)15-16-34/h3,5-12,17-19,21H,4,13-16,20H2,1-2H3,(H,32,36)
InChIKeyOMVOXDNRIIIPHG-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.63
Rot. Bonds6

About 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (PubChem CID 122183750) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
PubChem CID122183750
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C29H32N6O/c1-22-6-11-27(17-28(22)35-21-26(19-31-35)25-5-3-12-30-18-25)32-29(36)24-9-7-23(8-10-24)20-34-14-4-13-33(2)15-16-34/h3,5-12,17-19,21H,4,13-16,20H2,1-2H3,(H,32,36)
InChIKeyOMVOXDNRIIIPHG-UHFFFAOYSA-N
XLogP4.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (CID 122183750) is 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCN(C)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1.
What is the InChIKey of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The InChIKey is OMVOXDNRIIIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-22-6-11-27(17-28(22)35-21-26(19-31-35)25-5-3-12-30-18-25)32-29(36)24-9-7-23(8-10-24)20-34-14-4-13-33(2)15-16-34/h3,5-12,17-19,21H,4,13-16,20H2,1-2H3,(H,32,36).
What are the key properties of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide has a molecular weight of 480.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 122183750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).