3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H29N5O2 — CID 137018465

IUPAC3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C21H29N5O2/c1-13-19(21(28)25-11-15-4-2-3-5-16(15)12-25)20-23-18(27)10-17(26(20)24-13)14-6-8-22-9-7-14/h10,14-16,22H,2-9,11-12H2,1H3,(H,23,27)
InChIKeyFKJFLNLVLIPJIG-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.06
Rot. Bonds2

About 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018465) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018465
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CC2CCCCC2C1
InChIInChI=1S/C21H29N5O2/c1-13-19(21(28)25-11-15-4-2-3-5-16(15)12-25)20-23-18(27)10-17(26(20)24-13)14-6-8-22-9-7-14/h10,14-16,22H,2-9,11-12H2,1H3,(H,23,27)
InChIKeyFKJFLNLVLIPJIG-UHFFFAOYSA-N
XLogP2.06
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10118930, Example 429
CID 137018588
US10118930, Example 317
CID 137018316
US10118930, Example 419
CID 137018361
US10118930, Example 420
CID 137018362
US10118930, Example 421
CID 137018363
US10118930, Example 422
CID 137018364
US10118930, Example 432
CID 137018384
US10118930, Example 434
CID 137018387
US10118930, Example 319
CID 137018405
US10118930, Example 401
CID 137018408
US10118930, Example 397
CID 137018410
US10118930, Example 398
CID 137018411

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018465) is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CC2CCCCC2C1.
What is the InChIKey of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FKJFLNLVLIPJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-13-19(21(28)25-11-15-4-2-3-5-16(15)12-25)20-23-18(27)10-17(26(20)24-13)14-6-8-22-9-7-14/h10,14-16,22H,2-9,11-12H2,1H3,(H,23,27).
What are the key properties of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 383.50 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).