2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole

C16H25N3OS — CID 97420776

IUPAC2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCO[C@@H]1CCN(Cc2nccs2)[C@@H]2CN(CC3CC3)C[C@@H]21
InChIInChI=1S/C16H25N3OS/c1-20-15-4-6-19(11-16-17-5-7-21-16)14-10-18(9-13(14)15)8-12-2-3-12/h5,7,12-15H,2-4,6,8-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeyJRQJFHZVWNASAR-RRFJBIMHSA-N
MW307.46 g/mol
LogP2.07
Rot. Bonds5

About 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole

2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole (PubChem CID 97420776) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
PubChem CID97420776
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCO[C@@H]1CCN(Cc2nccs2)[C@@H]2CN(CC3CC3)C[C@@H]21
InChIInChI=1S/C16H25N3OS/c1-20-15-4-6-19(11-16-17-5-7-21-16)14-10-18(9-13(14)15)8-12-2-3-12/h5,7,12-15H,2-4,6,8-11H2,1H3/t13-,14+,15+/m0/s1
InChIKeyJRQJFHZVWNASAR-RRFJBIMHSA-N
XLogP2.07
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

(4R,4aR,7aR)-6-(cyclopropylmethyl)-1-(furan-3-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788912
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420782
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone
CID 124794053
(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97475406
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97420793
1-[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421669
2-[[(3S,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 97422773
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
CID 97459042
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213
(4R,4aR,7aR)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 125187425

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole (CID 97420776) is 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole is CO[C@@H]1CCN(Cc2nccs2)[C@@H]2CN(CC3CC3)C[C@@H]21.
What is the InChIKey of 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JRQJFHZVWNASAR-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-20-15-4-6-19(11-16-17-5-7-21-16)14-10-18(9-13(14)15)8-12-2-3-12/h5,7,12-15H,2-4,6,8-11H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole has a molecular weight of 307.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).