(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C11H19IN2 — CID 159787015

IUPAC(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESIN1CC[C@@H]2CCN(CC3CC3)[C@@H]2C1
InChIInChI=1S/C11H19IN2/c12-14-6-4-10-3-5-13(11(10)8-14)7-9-1-2-9/h9-11H,1-8H2/t10-,11+/m0/s1
InChIKeyNIBQPBUQUWVIPQ-WDEREUQCSA-N
MW306.19 g/mol
LogP2.14
Rot. Bonds2

About (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 159787015) has the molecular formula C11H19IN2 and a molecular weight of 306.19 g/mol. Its IUPAC name is (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID159787015
Molecular FormulaC11H19IN2
Molecular Weight306.19 g/mol
Exact Mass306.06
IUPAC Name(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESIN1CC[C@@H]2CCN(CC3CC3)[C@@H]2C1
InChIInChI=1S/C11H19IN2/c12-14-6-4-10-3-5-13(11(10)8-14)7-9-1-2-9/h9-11H,1-8H2/t10-,11+/m0/s1
InChIKeyNIBQPBUQUWVIPQ-WDEREUQCSA-N
XLogP2.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 159787015) is (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is IN1CC[C@@H]2CCN(CC3CC3)[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is NIBQPBUQUWVIPQ-WDEREUQCSA-N. The full InChI is InChI=1S/C11H19IN2/c12-14-6-4-10-3-5-13(11(10)8-14)7-9-1-2-9/h9-11H,1-8H2/t10-,11+/m0/s1.
What are the key properties of (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
(3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 306.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(cyclopropylmethyl)-6-iodo-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 159787015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).