5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H29N5O2 — CID 92579346

IUPAC5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN4C(=O)Cc4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H29N5O2/c1-16(2)27-12-10-19-18(15-27)24(31)29-22(25-19)14-20(26-29)21-9-6-11-28(21)23(30)13-17-7-4-3-5-8-17/h3-5,7-8,14,16,21,26H,6,9-13,15H2,1-2H3/t21-/m1/s1
InChIKeyUMQMPSCGSMWUEQ-OAQYLSRUSA-N
MW419.53 g/mol
LogP2.70
Rot. Bonds4

About 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92579346) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92579346
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN4C(=O)Cc4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H29N5O2/c1-16(2)27-12-10-19-18(15-27)24(31)29-22(25-19)14-20(26-29)21-9-6-11-28(21)23(30)13-17-7-4-3-5-8-17/h3-5,7-8,14,16,21,26H,6,9-13,15H2,1-2H3/t21-/m1/s1
InChIKeyUMQMPSCGSMWUEQ-OAQYLSRUSA-N
XLogP2.70
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579316
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553025
5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585770
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-(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-[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-(2-methylphenyl)acetyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92561935
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
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-[1-(2-methoxyacetyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227083
11-acetyl-5-[(2S)-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 92553013
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92579346) is 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)N1CCc2nc3cc([C@H]4CCCN4C(=O)Cc4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is UMQMPSCGSMWUEQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(2)27-12-10-19-18(15-27)24(31)29-22(25-19)14-20(26-29)21-9-6-11-28(21)23(30)13-17-7-4-3-5-8-17/h3-5,7-8,14,16,21,26H,6,9-13,15H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 419.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92579346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).