1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H37N5O4 — CID 126742978

IUPAC1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cccc(-n2nc(C(C)C)c3c(N4CCC5C(CCN5C(=O)OC(C)(C)C)C4)cc(C(=O)O)nc32)c1
InChIInChI=1S/C29H37N5O4/c1-17(2)25-24-23(32-12-11-22-19(16-32)10-13-33(22)28(37)38-29(4,5)6)15-21(27(35)36)30-26(24)34(31-25)20-9-7-8-18(3)14-20/h7-9,14-15,17,19,22H,10-13,16H2,1-6H3,(H,35,36)
InChIKeyDKGPCYKWYLSPRY-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.39
Rot. Bonds4

About 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742978) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742978
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cccc(-n2nc(C(C)C)c3c(N4CCC5C(CCN5C(=O)OC(C)(C)C)C4)cc(C(=O)O)nc32)c1
InChIInChI=1S/C29H37N5O4/c1-17(2)25-24-23(32-12-11-22-19(16-32)10-13-33(22)28(37)38-29(4,5)6)15-21(27(35)36)30-26(24)34(31-25)20-9-7-8-18(3)14-20/h7-9,14-15,17,19,22H,10-13,16H2,1-6H3,(H,35,36)
InChIKeyDKGPCYKWYLSPRY-UHFFFAOYSA-N
XLogP5.39
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742978) is 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1cccc(-n2nc(C(C)C)c3c(N4CCC5C(CCN5C(=O)OC(C)(C)C)C4)cc(C(=O)O)nc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is DKGPCYKWYLSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-17(2)25-24-23(32-12-11-22-19(16-32)10-13-33(22)28(37)38-29(4,5)6)15-21(27(35)36)30-26(24)34(31-25)20-9-7-8-18(3)14-20/h7-9,14-15,17,19,22H,10-13,16H2,1-6H3,(H,35,36).
What are the key properties of 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).