(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C21H25N5O3S — CID 146336321

IUPAC(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4cncc5[nH]ccc45)nc3C(C)(C)S(C)=O)N21
InChIInChI=1S/C21H25N5O3S/c1-12-9-28-10-13-11-29-17-18(21(2,3)30(4)27)24-19(25-20(17)26(12)13)15-7-22-8-16-14(15)5-6-23-16/h5-8,12-13,23H,9-11H2,1-4H3/t12-,13+,30?/m1/s1
InChIKeyGCDJWSCMKHYFJI-NRSAYIQQSA-N
MW427.53 g/mol
LogP2.62
Rot. Bonds3

About (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 146336321) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID146336321
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4cncc5[nH]ccc45)nc3C(C)(C)S(C)=O)N21
InChIInChI=1S/C21H25N5O3S/c1-12-9-28-10-13-11-29-17-18(21(2,3)30(4)27)24-19(25-20(17)26(12)13)15-7-22-8-16-14(15)5-6-23-16/h5-8,12-13,23H,9-11H2,1-4H3/t12-,13+,30?/m1/s1
InChIKeyGCDJWSCMKHYFJI-NRSAYIQQSA-N
XLogP2.62
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 146336321) is (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is C[C@@H]1COC[C@H]2COc3c(nc(-c4cncc5[nH]ccc45)nc3C(C)(C)S(C)=O)N21.
What is the InChIKey of (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is GCDJWSCMKHYFJI-NRSAYIQQSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12-9-28-10-13-11-29-17-18(21(2,3)30(4)27)24-19(25-20(17)26(12)13)15-7-22-8-16-14(15)5-6-23-16/h5-8,12-13,23H,9-11H2,1-4H3/t12-,13+,30?/m1/s1.
What are the key properties of (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 427.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 146336321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).