(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C24H24N6O — CID 159323164

IUPAC(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCc1ccc(-n2nc(-c3ccncn3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cn1
InChIInChI=1S/C24H24N6O/c1-14-4-5-17(12-26-14)30-23-18(21(29-30)20-8-9-25-13-27-20)6-7-19-15(2)22-16(11-28-31-22)10-24(19,23)3/h4-5,8-9,11-13,15,19H,6-7,10H2,1-3H3/t15-,19-,24-/m1/s1
InChIKeyASYGGMCHHURBMB-ZCLJVBCSSA-N
MW412.50 g/mol
LogP4.20
Rot. Bonds2

About (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 159323164) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID159323164
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCc1ccc(-n2nc(-c3ccncn3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cn1
InChIInChI=1S/C24H24N6O/c1-14-4-5-17(12-26-14)30-23-18(21(29-30)20-8-9-25-13-27-20)6-7-19-15(2)22-16(11-28-31-22)10-24(19,23)3/h4-5,8-9,11-13,15,19H,6-7,10H2,1-3H3/t15-,19-,24-/m1/s1
InChIKeyASYGGMCHHURBMB-ZCLJVBCSSA-N
XLogP4.20
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 159323164) is (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is Cc1ccc(-n2nc(-c3ccncn3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cn1.
What is the InChIKey of (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is ASYGGMCHHURBMB-ZCLJVBCSSA-N. The full InChI is InChI=1S/C24H24N6O/c1-14-4-5-17(12-26-14)30-23-18(21(29-30)20-8-9-25-13-27-20)6-7-19-15(2)22-16(11-28-31-22)10-24(19,23)3/h4-5,8-9,11-13,15,19H,6-7,10H2,1-3H3/t15-,19-,24-/m1/s1.
What are the key properties of (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 412.50 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 159323164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).