(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C27H31N5O3S — CID 74229586

IUPAC(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)O[C@H]5Cc6ccccc6[C@H]54)CC3)c(SC(C)C)c12
InChIInChI=1S/C27H31N5O3S/c1-15(2)36-24-20(14-28-25-22(24)16(3)29-30(25)4)26(33)31-11-9-18(10-12-31)32-23-19-8-6-5-7-17(19)13-21(23)35-27(32)34/h5-8,14-15,18,21,23H,9-13H2,1-4H3/t21-,23+/m0/s1
InChIKeyOIOQJBLGAWSGFM-JTHBVZDNSA-N
MW505.64 g/mol
LogP4.50
Rot. Bonds4

About (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74229586) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74229586
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)O[C@H]5Cc6ccccc6[C@H]54)CC3)c(SC(C)C)c12
InChIInChI=1S/C27H31N5O3S/c1-15(2)36-24-20(14-28-25-22(24)16(3)29-30(25)4)26(33)31-11-9-18(10-12-31)32-23-19-8-6-5-7-17(19)13-21(23)35-27(32)34/h5-8,14-15,18,21,23H,9-13H2,1-4H3/t21-,23+/m0/s1
InChIKeyOIOQJBLGAWSGFM-JTHBVZDNSA-N
XLogP4.50
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23989316
3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3824347
ethyl 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3862614
1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3703063
methyl 6-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 3771364
N-[4-fluoro-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 5004977
1-[1-[2-(2-phenoxyethylsulfanyl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3779596
N,N-diethyl-3,6-difluoro-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidine-1-carbonyl]benzamide
CID 3838587
2,2,2-trifluoro-N-[2-oxo-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]ethyl]acetamide
CID 3502204
1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 5016051
4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-N-pyridin-3-ylpiperidine-1-carbothioamide
CID 3825194
N-[4-methyl-5-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3676579

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74229586) is (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is Cc1nn(C)c2ncc(C(=O)N3CCC(N4C(=O)O[C@H]5Cc6ccccc6[C@H]54)CC3)c(SC(C)C)c12.
What is the InChIKey of (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is OIOQJBLGAWSGFM-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-15(2)36-24-20(14-28-25-22(24)16(3)29-30(25)4)26(33)31-11-9-18(10-12-31)32-23-19-8-6-5-7-17(19)13-21(23)35-27(32)34/h5-8,14-15,18,21,23H,9-13H2,1-4H3/t21-,23+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 505.64 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74229586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).