iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

C20H22IN3 — CID 160675165

IUPACiodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
SMILESCI.N#Cc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C19H19N3.CH3I/c20-13-14-5-6-15-7-11-22-18(16(15)12-14)19(8-3-9-19)17-4-1-2-10-21-17;1-2/h1-2,4-6,10,12,18,22H,3,7-9,11H2;1H3
InChIKeyRNKZUNSFUNQYIV-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.31
Rot. Bonds2

About iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 160675165) has the molecular formula C20H22IN3 and a molecular weight of 431.32 g/mol. Its IUPAC name is iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Nameiodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
PubChem CID160675165
Molecular FormulaC20H22IN3
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Nameiodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
SMILESCI.N#Cc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C19H19N3.CH3I/c20-13-14-5-6-15-7-11-22-18(16(15)12-14)19(8-3-9-19)17-4-1-2-10-21-17;1-2/h1-2,4-6,10,12,18,22H,3,7-9,11H2;1H3
InChIKeyRNKZUNSFUNQYIV-UHFFFAOYSA-N
XLogP4.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile (CID 160675165) is iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile is CI.N#Cc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.
What is the InChIKey of iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is RNKZUNSFUNQYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3.CH3I/c20-13-14-5-6-15-7-11-22-18(16(15)12-14)19(8-3-9-19)17-4-1-2-10-21-17;1-2/h1-2,4-6,10,12,18,22H,3,7-9,11H2;1H3.
What are the key properties of iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 431.32 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 160675165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).