2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

C26H27N5O5S — CID 139530018

IUPAC2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)nc3C(C)(C)O)N21
InChIInChI=1S/C26H27N5O5S/c1-16-13-35-14-17-15-36-21-22(26(2,3)32)28-23(29-25(21)31(16)17)19-9-11-27-24-20(19)10-12-30(24)37(33,34)18-7-5-4-6-8-18/h4-12,16-17,32H,13-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyAIOGCHDVDBZRAW-SJORKVTESA-N
MW521.60 g/mol
LogP2.94
Rot. Bonds4

About 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 139530018) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID139530018
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC Name2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)nc3C(C)(C)O)N21
InChIInChI=1S/C26H27N5O5S/c1-16-13-35-14-17-15-36-21-22(26(2,3)32)28-23(29-25(21)31(16)17)19-9-11-27-24-20(19)10-12-30(24)37(33,34)18-7-5-4-6-8-18/h4-12,16-17,32H,13-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyAIOGCHDVDBZRAW-SJORKVTESA-N
XLogP2.94
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The IUPAC name of 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 139530018) is 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The canonical SMILES for 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)nc3C(C)(C)O)N21.
What is the InChIKey of 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is AIOGCHDVDBZRAW-SJORKVTESA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-16-13-35-14-17-15-36-21-22(26(2,3)32)28-23(29-25(21)31(16)17)19-9-11-27-24-20(19)10-12-30(24)37(33,34)18-7-5-4-6-8-18/h4-12,16-17,32H,13-15H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 521.60 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 139530018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).