2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C23H27N5O2 — CID 131952227

IUPAC2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN(C)Cc1cccc(-n3cccn3)c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C23H27N5O2/c1-16(2)27-15-21-20(23(27)29)12-18(22(25-21)30-4)14-26(3)13-17-7-5-8-19(11-17)28-10-6-9-24-28/h5-12,16H,13-15H2,1-4H3
InChIKeyMRMGTVAPTGWCKA-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.27
Rot. Bonds7

About 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 131952227) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID131952227
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN(C)Cc1cccc(-n3cccn3)c1)C(=O)N(C(C)C)C2
InChIInChI=1S/C23H27N5O2/c1-16(2)27-15-21-20(23(27)29)12-18(22(25-21)30-4)14-26(3)13-17-7-5-8-19(11-17)28-10-6-9-24-28/h5-12,16H,13-15H2,1-4H3
InChIKeyMRMGTVAPTGWCKA-UHFFFAOYSA-N
XLogP3.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 131952227) is 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN(C)Cc1cccc(-n3cccn3)c1)C(=O)N(C(C)C)C2.
What is the InChIKey of 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MRMGTVAPTGWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16(2)27-15-21-20(23(27)29)12-18(22(25-21)30-4)14-26(3)13-17-7-5-8-19(11-17)28-10-6-9-24-28/h5-12,16H,13-15H2,1-4H3.
What are the key properties of 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 405.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]methyl]-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 131952227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).