5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H29N5O3 — CID 110227179

IUPAC5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4ccccc4O)[nH]n3c2=O)C1
InChIInChI=1S/C24H29N5O3/c1-2-23(31)28-12-10-17-19(15-28)25-22-13-18(26-29(22)24(17)32)20-8-5-6-11-27(20)14-16-7-3-4-9-21(16)30/h3-4,7,9,13,20,26,30H,2,5-6,8,10-12,14-15H2,1H3
InChIKeyPIILKHHKKCNKEF-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.75
Rot. Bonds4

About 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227179) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227179
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4ccccc4O)[nH]n3c2=O)C1
InChIInChI=1S/C24H29N5O3/c1-2-23(31)28-12-10-17-19(15-28)25-22-13-18(26-29(22)24(17)32)20-8-5-6-11-27(20)14-16-7-3-4-9-21(16)30/h3-4,7,9,13,20,26,30H,2,5-6,8,10-12,14-15H2,1H3
InChIKeyPIILKHHKKCNKEF-UHFFFAOYSA-N
XLogP2.75
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

12-propanoyl-5-[1-(thiophen-2-ylmethyl)piperidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227178
5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079995
11-acetyl-5-[1-[(2-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229152
11-acetyl-5-[(2S)-1-[(2-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083248
12-(2,2-dimethylpropanoyl)-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080220
5-[1-(cyclohexylmethyl)pyrrolidin-2-yl]-12-(2-methylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227218
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455
12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227226
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083421
12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227225
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079945
11-acetyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229137

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227179) is 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2c(nc3cc(C4CCCCN4Cc4ccccc4O)[nH]n3c2=O)C1.
What is the InChIKey of 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is PIILKHHKKCNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-2-23(31)28-12-10-17-19(15-28)25-22-13-18(26-29(22)24(17)32)20-8-5-6-11-27(20)14-16-7-3-4-9-21(16)30/h3-4,7,9,13,20,26,30H,2,5-6,8,10-12,14-15H2,1H3.
What are the key properties of 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 435.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).