N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide

C15H18IN3O2 — CID 142665738

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3c(cn2)C=IO3)C2CCN1CC2
InChIInChI=1S/C15H18IN3O2/c1-9-14(10-2-4-19(9)5-3-10)18-15(20)12-6-13-11(8-17-12)7-16-21-13/h6-10,14H,2-5H2,1H3,(H,18,20)/t9-,14-/m0/s1
InChIKeyMXCVUSROZMHKME-XPTSAGLGSA-N
MW399.23 g/mol
LogP1.72
Rot. Bonds2

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide (PubChem CID 142665738) has the molecular formula C15H18IN3O2 and a molecular weight of 399.23 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide
PubChem CID142665738
Molecular FormulaC15H18IN3O2
Molecular Weight399.23 g/mol
Exact Mass399.04
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cc3c(cn2)C=IO3)C2CCN1CC2
InChIInChI=1S/C15H18IN3O2/c1-9-14(10-2-4-19(9)5-3-10)18-15(20)12-6-13-11(8-17-12)7-16-21-13/h6-10,14H,2-5H2,1H3,(H,18,20)/t9-,14-/m0/s1
InChIKeyMXCVUSROZMHKME-XPTSAGLGSA-N
XLogP1.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide with MolForge

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Related Compounds

3-ethyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide
CID 10267724
2-(azetidine-1-carbonyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furo[3,2-c]pyridine-6-carboxamide
CID 22047619
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-methylsulfanylfuro[2,3-c]pyridine-5-carboxamide
CID 22047003
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-ylthieno[3,2-c]pyridine-6-carboxamide
CID 22047559
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methylpiperazine-1-carbonyl)furo[2,3-c]pyridine-5-carboxamide
CID 22047163
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
CID 21034438
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-piperazin-1-ylthieno[3,2-c]pyridine-6-carboxamide
CID 22047204
2-cyano-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 22047026
3-ethenyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047221
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-(1,2,4-triazol-1-yl)furo[3,2-c]pyridine-6-carboxamide
CID 22047038
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(4-methyl-3-oxopiperazin-1-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047205
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3-(1,2,4-triazol-1-yl)furo[2,3-c]pyridine-5-carboxamide
CID 22046974

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide (CID 142665738) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide is C[C@H]1[C@H](NC(=O)c2cc3c(cn2)C=IO3)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is MXCVUSROZMHKME-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H18IN3O2/c1-9-14(10-2-4-19(9)5-3-10)18-15(20)12-6-13-11(8-17-12)7-16-21-13/h6-10,14H,2-5H2,1H3,(H,18,20)/t9-,14-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 399.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-8λ3-ioda-7-oxa-3-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 142665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).