1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C29H34N4O3 — CID 110201892

IUPAC1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1cccc(CC(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1
InChIInChI=1S/C29H34N4O3/c1-36-26-10-5-7-24(19-26)20-29(35)32-16-6-17-33(22-23-11-13-30-14-12-23)27(21-28(34)31-15-18-32)25-8-3-2-4-9-25/h2-5,7-14,19,27H,6,15-18,20-22H2,1H3,(H,31,34)
InChIKeyKZWLVIQKRBXUJT-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.61
Rot. Bonds6

About 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201892) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201892
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCOc1cccc(CC(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1
InChIInChI=1S/C29H34N4O3/c1-36-26-10-5-7-24(19-26)20-29(35)32-16-6-17-33(22-23-11-13-30-14-12-23)27(21-28(34)31-15-18-32)25-8-3-2-4-9-25/h2-5,7-14,19,27H,6,15-18,20-22H2,1H3,(H,31,34)
InChIKeyKZWLVIQKRBXUJT-UHFFFAOYSA-N
XLogP3.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
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Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
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(R)-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-(2-(pyridin-2-ylmethylamino)propyl)pyrimidine-2,4(1H,3H)-dione
CID 11477988
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
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N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
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(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
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1-(2,6-Difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-3-[(S)-2-(methyl-pyridin-2-ylmethyl-amino)-propyl]-1H-pyrimidine-2,4-dione
CID 44388510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201892) is 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is COc1cccc(CC(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is KZWLVIQKRBXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-36-26-10-5-7-24(19-26)20-29(35)32-16-6-17-33(22-23-11-13-30-14-12-23)27(21-28(34)31-15-18-32)25-8-3-2-4-9-25/h2-5,7-14,19,27H,6,15-18,20-22H2,1H3,(H,31,34).
What are the key properties of 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 486.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).