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

C20H29N5O2 — CID 98080122

IUPAC5-[(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
SMILESCC(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(C)C)C3
InChIInChI=1S/C20H29N5O2/c1-12(2)19(26)24-8-5-6-17(24)15-10-18-21-16-11-23(13(3)4)9-7-14(16)20(27)25(18)22-15/h10,12-13,17,22H,5-9,11H2,1-4H3/t17-/m0/s1
InChIKeyLBWKRKUAZTWLHZ-KRWDZBQOSA-N
MW371.49 g/mol
LogP2.11
Rot. Bonds3

About 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

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 (PubChem CID 98080122) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID98080122
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name5-[(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
SMILESCC(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(C)C)C3
InChIInChI=1S/C20H29N5O2/c1-12(2)19(26)24-8-5-6-17(24)15-10-18-21-16-11-23(13(3)4)9-7-14(16)20(27)25(18)22-15/h10,12-13,17,22H,5-9,11H2,1-4H3/t17-/m0/s1
InChIKeyLBWKRKUAZTWLHZ-KRWDZBQOSA-N
XLogP2.11
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(C)C)C3.
What is the InChIKey of 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?
The InChIKey is LBWKRKUAZTWLHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-12(2)19(26)24-8-5-6-17(24)15-10-18-21-16-11-23(13(3)4)9-7-14(16)20(27)25(18)22-15/h10,12-13,17,22H,5-9,11H2,1-4H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 371.49 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98080122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).