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

C24H35N5O2 — CID 110227218

IUPAC5-[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
SMILESCC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4CC4CCCCC4)[nH]n3c2=O)C1
InChIInChI=1S/C24H35N5O2/c1-16(2)23(30)28-12-10-18-20(15-28)25-22-13-19(26-29(22)24(18)31)21-9-6-11-27(21)14-17-7-4-3-5-8-17/h13,16-17,21,26H,3-12,14-15H2,1-2H3
InChIKeyAFGAMEHEUGGAQU-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 110227218) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID110227218
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name5-[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
SMILESCC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4CC4CCCCC4)[nH]n3c2=O)C1
InChIInChI=1S/C24H35N5O2/c1-16(2)23(30)28-12-10-18-20(15-28)25-22-13-19(26-29(22)24(18)31)21-9-6-11-27(21)14-17-7-4-3-5-8-17/h13,16-17,21,26H,3-12,14-15H2,1-2H3
InChIKeyAFGAMEHEUGGAQU-UHFFFAOYSA-N
XLogP3.28
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079515
11-(2-methylpropanoyl)-5-[1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227286
5-[(2R)-1-cyclohexylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083390
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127
11-(2-methylpropanoyl)-5-(1-propanoylpiperidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227288
5-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080122
11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079932
5-[1-(2-methylpropanoyl)piperidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227167
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
12-(2,2-dimethylpropanoyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4CC4CCCCC4)[nH]n3c2=O)C1.
What is the InChIKey of 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?
The InChIKey is AFGAMEHEUGGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-16(2)23(30)28-12-10-18-20(15-28)25-22-13-19(26-29(22)24(18)31)21-9-6-11-27(21)14-17-7-4-3-5-8-17/h13,16-17,21,26H,3-12,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 425.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110227218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).