(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C7H13IN2 — CID 147493988

IUPAC(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESIN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C7H13IN2/c8-10-4-6-2-1-3-9-7(6)5-10/h6-7,9H,1-5H2/t6-,7+/m0/s1
InChIKeyFGBRSIBFLBISDS-NKWVEPMBSA-N
MW252.10 g/mol
LogP1.02
Rot. Bonds

About (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 147493988) has the molecular formula C7H13IN2 and a molecular weight of 252.10 g/mol. Its IUPAC name is (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID147493988
Molecular FormulaC7H13IN2
Molecular Weight252.10 g/mol
Exact Mass252.01
IUPAC Name(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESIN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C7H13IN2/c8-10-4-6-2-1-3-9-7(6)5-10/h6-7,9H,1-5H2/t6-,7+/m0/s1
InChIKeyFGBRSIBFLBISDS-NKWVEPMBSA-N
XLogP1.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 144987626
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
6-cyclopropylsulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680980
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
2-iodo-1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrole
CID 170152209
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682841
2-cyclopentylpyrrolidine
CID 4031549
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiolane 1,1-dioxide
CID 102678265
(4aS,7aS)-6-(difluoromethylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681173

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 147493988) is (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is IN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FGBRSIBFLBISDS-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13IN2/c8-10-4-6-2-1-3-9-7(6)5-10/h6-7,9H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 252.10 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 147493988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).