1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C27H36N6O — CID 110201957

IUPAC1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCn1ncc(CN2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1C
InChIInChI=1S/C27H36N6O/c1-3-33-22(2)25(19-30-33)21-31-15-7-16-32(20-23-10-12-28-13-11-23)26(18-27(34)29-14-17-31)24-8-5-4-6-9-24/h4-6,8-13,19,26H,3,7,14-18,20-21H2,1-2H3,(H,29,34)
InChIKeyDQLXEBAYVLJGBV-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.56
Rot. Bonds6

About 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201957) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201957
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESCCn1ncc(CN2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1C
InChIInChI=1S/C27H36N6O/c1-3-33-22(2)25(19-30-33)21-31-15-7-16-32(20-23-10-12-28-13-11-23)26(18-27(34)29-14-17-31)24-8-5-4-6-9-24/h4-6,8-13,19,26H,3,7,14-18,20-21H2,1-2H3,(H,29,34)
InChIKeyDQLXEBAYVLJGBV-UHFFFAOYSA-N
XLogP3.56
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
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
ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
CID 110201970
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201902
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 124884053
5-[(2-ethoxyphenyl)methyl]-4-phenyl-1,5-diazecan-2-one
CID 110200141
1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201787
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 47069601
1-[(2-chloro-3-hydroxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 167925140

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201957) is 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is CCn1ncc(CN2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)c1C.
What is the InChIKey of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is DQLXEBAYVLJGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-3-33-22(2)25(19-30-33)21-31-15-7-16-32(20-23-10-12-28-13-11-23)26(18-27(34)29-14-17-31)24-8-5-4-6-9-24/h4-6,8-13,19,26H,3,7,14-18,20-21H2,1-2H3,(H,29,34).
What are the key properties of 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 460.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).