CID 177040348

C17H24IN4O2- — CID 177040348

IUPAC—
SMILESCC(C)(C)OC(=O)N1C2CCC1[I-]N(c1ccnc3c1CCN3)C2
InChIInChI=1S/C17H24IN4O2/c1-17(2,3)24-16(23)22-11-4-5-14(22)18-21(10-11)13-7-9-20-15-12(13)6-8-19-15/h7,9,11,14H,4-6,8,10H2,1-3H3,(H,19,20)/q-1
InChIKeyJIFJLTYKIIPNCV-UHFFFAOYSA-N
MW443.31 g/mol
LogP-0.40
Rot. Bonds1

About CID 177040348

CID 177040348 (PubChem CID 177040348) has the molecular formula C17H24IN4O2- and a molecular weight of 443.31 g/mol.

Molecular Properties

Compound NameCID 177040348
PubChem CID177040348
Molecular FormulaC17H24IN4O2-
Molecular Weight443.31 g/mol
Exact Mass443.09
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C2CCC1[I-]N(c1ccnc3c1CCN3)C2
InChIInChI=1S/C17H24IN4O2/c1-17(2,3)24-16(23)22-11-4-5-14(22)18-21(10-11)13-7-9-20-15-12(13)6-8-19-15/h7,9,11,14H,4-6,8,10H2,1-3H3,(H,19,20)/q-1
InChIKeyJIFJLTYKIIPNCV-UHFFFAOYSA-N
XLogP-0.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 177040055
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137346731
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223039
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178161570
tert-butyl N-[1-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(methyl)amino]propan-2-yl]-N-propan-2-ylcarbamate
CID 177041067
tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate
CID 177041143
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654

Frequently Asked Questions

What is the IUPAC name of CID 177040348?
The IUPAC name of CID 177040348 (CID 177040348) is not available.
What is the SMILES notation for CID 177040348?
The canonical SMILES for CID 177040348 is CC(C)(C)OC(=O)N1C2CCC1[I-]N(c1ccnc3c1CCN3)C2.
What is the InChIKey of CID 177040348?
The InChIKey is JIFJLTYKIIPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN4O2/c1-17(2,3)24-16(23)22-11-4-5-14(22)18-21(10-11)13-7-9-20-15-12(13)6-8-19-15/h7,9,11,14H,4-6,8,10H2,1-3H3,(H,19,20)/q-1.
What are the key properties of CID 177040348?
CID 177040348 has a molecular weight of 443.31 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177040348 is sourced from PubChem (CID 177040348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).