6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane

C31H39N5O3S — CID 138686281

IUPAC6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(N4CC5(COC5)C4)CC3)nc12
InChIInChI=1S/C31H39N5O3S/c1-20(2)27-28(24-15-35(13-14-40(3,37)38)30-23(24)5-4-12-32-30)34-26-11-10-25(33-29(26)27)21-6-8-22(9-7-21)36-16-31(17-36)18-39-19-31/h4-5,10-12,15,20-22,34H,6-9,13-14,16-19H2,1-3H3
InChIKeyNAPSKFBBBOUWJV-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.11
Rot. Bonds7

About 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane

6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 138686281) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID138686281
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Name6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(N4CC5(COC5)C4)CC3)nc12
InChIInChI=1S/C31H39N5O3S/c1-20(2)27-28(24-15-35(13-14-40(3,37)38)30-23(24)5-4-12-32-30)34-26-11-10-25(33-29(26)27)21-6-8-22(9-7-21)36-16-31(17-36)18-39-19-31/h4-5,10-12,15,20-22,34H,6-9,13-14,16-19H2,1-3H3
InChIKeyNAPSKFBBBOUWJV-UHFFFAOYSA-N
XLogP5.11
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane (CID 138686281) is 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane is CC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(N4CC5(COC5)C4)CC3)nc12.
What is the InChIKey of 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is NAPSKFBBBOUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-20(2)27-28(24-15-35(13-14-40(3,37)38)30-23(24)5-4-12-32-30)34-26-11-10-25(33-29(26)27)21-6-8-22(9-7-21)36-16-31(17-36)18-39-19-31/h4-5,10-12,15,20-22,34H,6-9,13-14,16-19H2,1-3H3.
What are the key properties of 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 561.75 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 138686281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).