7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane

C31H40N6O — CID 138686354

IUPAC7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCC6(CCOC6)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40N6O/c1-19(2)27-28(24-15-37-30(32-18-33-37)21(4)20(24)3)35-26-10-9-25(34-29(26)27)22-5-7-23(8-6-22)36-13-11-31(16-36)12-14-38-17-31/h9-10,15,18-19,22-23,35H,5-8,11-14,16-17H2,1-4H3
InChIKeyVAXMGBQEINEHNI-UHFFFAOYSA-N
MW512.70 g/mol
LogP6.15
Rot. Bonds4

About 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane

7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 138686354) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane
PubChem CID138686354
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCC6(CCOC6)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40N6O/c1-19(2)27-28(24-15-37-30(32-18-33-37)21(4)20(24)3)35-26-10-9-25(34-29(26)27)22-5-7-23(8-6-22)36-13-11-31(16-36)12-14-38-17-31/h9-10,15,18-19,22-23,35H,5-8,11-14,16-17H2,1-4H3
InChIKeyVAXMGBQEINEHNI-UHFFFAOYSA-N
XLogP6.15
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane (CID 138686354) is 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane is Cc1c(-c2[nH]c3ccc(C4CCC(N5CCC6(CCOC6)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is VAXMGBQEINEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O/c1-19(2)27-28(24-15-37-30(32-18-33-37)21(4)20(24)3)35-26-10-9-25(34-29(26)27)22-5-7-23(8-6-22)36-13-11-31(16-36)12-14-38-17-31/h9-10,15,18-19,22-23,35H,5-8,11-14,16-17H2,1-4H3.
What are the key properties of 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane?
7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 512.70 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 138686354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).