[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone

C29H32N6O3 — CID 3550190

IUPAC[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone
SMILESCOc1c(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)cnc2c1c(C)nn2C
InChIInChI=1S/C29H32N6O3/c1-20-24-25(38-3)22(18-30-26(24)32(2)31-20)28(37)35-17-12-29(19-35)10-15-34(16-11-29)27(36)21-8-4-5-9-23(21)33-13-6-7-14-33/h4-9,13-14,18H,10-12,15-17,19H2,1-3H3
InChIKeyVCWWIKNFZXZWPS-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.84
Rot. Bonds4

About [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone

[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone (PubChem CID 3550190) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone
PubChem CID3550190
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone
SMILESCOc1c(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)cnc2c1c(C)nn2C
InChIInChI=1S/C29H32N6O3/c1-20-24-25(38-3)22(18-30-26(24)32(2)31-20)28(37)35-17-12-29(19-35)10-15-34(16-11-29)27(36)21-8-4-5-9-23(21)33-13-6-7-14-33/h4-9,13-14,18H,10-12,15-17,19H2,1-3H3
InChIKeyVCWWIKNFZXZWPS-UHFFFAOYSA-N
XLogP3.84
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone (CID 3550190) is [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone is COc1c(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)cnc2c1c(C)nn2C.
What is the InChIKey of [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone?
The InChIKey is VCWWIKNFZXZWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-24-25(38-3)22(18-30-26(24)32(2)31-20)28(37)35-17-12-29(19-35)10-15-34(16-11-29)27(36)21-8-4-5-9-23(21)33-13-6-7-14-33/h4-9,13-14,18H,10-12,15-17,19H2,1-3H3.
What are the key properties of [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone?
[2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone has a molecular weight of 512.61 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 3550190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).