1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C27H31N5O2 — CID 110201918

IUPAC1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncccc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C27H31N5O2/c1-21-24(9-5-12-29-21)27(34)31-16-6-17-32(20-22-10-13-28-14-11-22)25(19-26(33)30-15-18-31)23-7-3-2-4-8-23/h2-5,7-14,25H,6,15-20H2,1H3,(H,30,33)
InChIKeyQMHJFLXHGRHROJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.38
Rot. Bonds4

About 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201918) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201918
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ncccc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C27H31N5O2/c1-21-24(9-5-12-29-21)27(34)31-16-6-17-32(20-22-10-13-28-14-11-22)25(19-26(33)30-15-18-31)23-7-3-2-4-8-23/h2-5,7-14,25H,6,15-20H2,1H3,(H,30,33)
InChIKeyQMHJFLXHGRHROJ-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201918) is 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is Cc1ncccc1C(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is QMHJFLXHGRHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-21-24(9-5-12-29-21)27(34)31-16-6-17-32(20-22-10-13-28-14-11-22)25(19-26(33)30-15-18-31)23-7-3-2-4-8-23/h2-5,7-14,25H,6,15-20H2,1H3,(H,30,33).
What are the key properties of 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 457.58 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyridine-3-carbonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).