12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H30N6O3 — CID 98080146

IUPAC12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)c1cc(C(=O)N2CCC[C@@H]2c2cc3nc4c(c(=O)n3[nH]2)CCN(C(C)C)C4)no1
InChIInChI=1S/C23H30N6O3/c1-13(2)20-10-17(26-32-20)23(31)28-8-5-6-19(28)16-11-21-24-18-12-27(14(3)4)9-7-15(18)22(30)29(21)25-16/h10-11,13-14,19,25H,5-9,12H2,1-4H3/t19-/m1/s1
InChIKeyJAZVGQAVQOIFJJ-LJQANCHMSA-N
MW438.53 g/mol
LogP2.88
Rot. Bonds4

About 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98080146) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98080146
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)c1cc(C(=O)N2CCC[C@@H]2c2cc3nc4c(c(=O)n3[nH]2)CCN(C(C)C)C4)no1
InChIInChI=1S/C23H30N6O3/c1-13(2)20-10-17(26-32-20)23(31)28-8-5-6-19(28)16-11-21-24-18-12-27(14(3)4)9-7-15(18)22(30)29(21)25-16/h10-11,13-14,19,25H,5-9,12H2,1-4H3/t19-/m1/s1
InChIKeyJAZVGQAVQOIFJJ-LJQANCHMSA-N
XLogP2.88
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98080146) is 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-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 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)c1cc(C(=O)N2CCC[C@@H]2c2cc3nc4c(c(=O)n3[nH]2)CCN(C(C)C)C4)no1.
What is the InChIKey of 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JAZVGQAVQOIFJJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-13(2)20-10-17(26-32-20)23(31)28-8-5-6-19(28)16-11-21-24-18-12-27(14(3)4)9-7-15(18)22(30)29(21)25-16/h10-11,13-14,19,25H,5-9,12H2,1-4H3/t19-/m1/s1.
What are the key properties of 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-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 438.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-yl-5-[(2R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)pyrrolidin-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 98080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).