1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione

C31H29N5O3S — CID 159621830

IUPAC1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1cccc(Cn2c(C)c3c(=O)n(-c4nc5ccc(OC(C)C)cc5s4)n(Cc4ccccc4)c3cc2=O)n1
InChIInChI=1S/C31H29N5O3S/c1-19(2)39-24-13-14-25-27(15-24)40-31(33-25)36-30(38)29-21(4)34(18-23-12-8-9-20(3)32-23)28(37)16-26(29)35(36)17-22-10-6-5-7-11-22/h5-16,19H,17-18H2,1-4H3
InChIKeyMNZGQJBIPHRXAO-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.46
Rot. Bonds7

About 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione

1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 159621830) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID159621830
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1cccc(Cn2c(C)c3c(=O)n(-c4nc5ccc(OC(C)C)cc5s4)n(Cc4ccccc4)c3cc2=O)n1
InChIInChI=1S/C31H29N5O3S/c1-19(2)39-24-13-14-25-27(15-24)40-31(33-25)36-30(38)29-21(4)34(18-23-12-8-9-20(3)32-23)28(37)16-26(29)35(36)17-22-10-6-5-7-11-22/h5-16,19H,17-18H2,1-4H3
InChIKeyMNZGQJBIPHRXAO-UHFFFAOYSA-N
XLogP5.46
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione (CID 159621830) is 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione is Cc1cccc(Cn2c(C)c3c(=O)n(-c4nc5ccc(OC(C)C)cc5s4)n(Cc4ccccc4)c3cc2=O)n1.
What is the InChIKey of 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is MNZGQJBIPHRXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-19(2)39-24-13-14-25-27(15-24)40-31(33-25)36-30(38)29-21(4)34(18-23-12-8-9-20(3)32-23)28(37)16-26(29)35(36)17-22-10-6-5-7-11-22/h5-16,19H,17-18H2,1-4H3.
What are the key properties of 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione?
1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 551.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-(6-propan-2-yloxy-1,3-benzothiazol-2-yl)pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 159621830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).