1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C29H36N4O2 — CID 110201942

IUPAC1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCOc1ccccc1CN1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C29H36N4O2/c1-2-35-28-12-7-6-11-26(28)23-32-18-8-19-33(22-24-13-15-30-16-14-24)27(21-29(34)31-17-20-32)25-9-4-3-5-10-25/h3-7,9-16,27H,2,8,17-23H2,1H3,(H,31,34)
InChIKeyKOLVHVSRRNUCBF-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.44
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201942) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201942
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCOc1ccccc1CN1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C29H36N4O2/c1-2-35-28-12-7-6-11-26(28)23-32-18-8-19-33(22-24-13-15-30-16-14-24)27(21-29(34)31-17-20-32)25-9-4-3-5-10-25/h3-7,9-16,27H,2,8,17-23H2,1H3,(H,31,34)
InChIKeyKOLVHVSRRNUCBF-UHFFFAOYSA-N
XLogP4.44
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-ethoxyphenyl)methyl]-4-phenyl-1,5-diazecan-2-one
CID 110200141
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201957
ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
CID 110201970
1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
CID 110201976
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201902
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
9-[(2-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70745249
1-[(2-chloro-3-hydroxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 167925140
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201942) is 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is CCOc1ccccc1CN1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is KOLVHVSRRNUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-2-35-28-12-7-6-11-26(28)23-32-18-8-19-33(22-24-13-15-30-16-14-24)27(21-29(34)31-17-20-32)25-9-4-3-5-10-25/h3-7,9-16,27H,2,8,17-23H2,1H3,(H,31,34).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 472.63 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).