(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C12H17N3OS — CID 97379183

IUPAC(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1
InChIInChI=1S/C12H17N3OS/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10/h7,10-11H,2-6H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyZMGPBTLHICZNDT-MNOVXSKESA-N
MW251.35 g/mol
LogP1.30
Rot. Bonds2

About (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379183) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID97379183
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1
InChIInChI=1S/C12H17N3OS/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10/h7,10-11H,2-6H2,1H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyZMGPBTLHICZNDT-MNOVXSKESA-N
XLogP1.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

N-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 47070623
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377169
(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 97387133
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460879
(3aS,7aS)-1-(2-ethoxyacetyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460880
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 127024024
[rel-(1R,3S)-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)cyclopentyl]amine dihydrochloride
CID 56887632
(4,4-Difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 120346567
(4,4-Difluoropyrrolidin-2-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 120351834
(3aR,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824958
(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155845426
2-[(dimethylamino)methyl]-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-4-carboxamide
CID 56757396

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 97379183) is (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is Cc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1.
What is the InChIKey of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is ZMGPBTLHICZNDT-MNOVXSKESA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10/h7,10-11H,2-6H2,1H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 251.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).