CID 163883246

C26H30IN4O2- — CID 163883246

IUPAC—
SMILESO=C1c2cc(NC3=CNC[I-]C=C3)ccc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H30IN4O2/c32-24(16-30-11-8-19-3-1-2-4-21(19)15-30)17-31-12-9-20-5-6-22(13-25(20)26(31)33)29-23-7-10-27-18-28-14-23/h1-7,10,13-14,24,28-29,32H,8-9,11-12,15-18H2/q-1/t24-/m1/s1
InChIKeyMMSYTNJMMPJBQH-XMMPIXPASA-N
MW557.46 g/mol
LogP-0.48
Rot. Bonds6

About CID 163883246

CID 163883246 (PubChem CID 163883246) has the molecular formula C26H30IN4O2- and a molecular weight of 557.46 g/mol.

Molecular Properties

Compound NameCID 163883246
PubChem CID163883246
Molecular FormulaC26H30IN4O2-
Molecular Weight557.46 g/mol
Exact Mass557.14
IUPAC Name—
SMILESO=C1c2cc(NC3=CNC[I-]C=C3)ccc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H30IN4O2/c32-24(16-30-11-8-19-3-1-2-4-21(19)15-30)17-31-12-9-20-5-6-22(13-25(20)26(31)33)29-23-7-10-27-18-28-14-23/h1-7,10,13-14,24,28-29,32H,8-9,11-12,15-18H2/q-1/t24-/m1/s1
InChIKeyMMSYTNJMMPJBQH-XMMPIXPASA-N
XLogP-0.48
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 155425843
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155410540
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
CID 159913643
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 165391608
6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 153342910
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826

Frequently Asked Questions

What is the IUPAC name of CID 163883246?
The IUPAC name of CID 163883246 (CID 163883246) is not available.
What is the SMILES notation for CID 163883246?
The canonical SMILES for CID 163883246 is O=C1c2cc(NC3=CNC[I-]C=C3)ccc2CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of CID 163883246?
The InChIKey is MMSYTNJMMPJBQH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30IN4O2/c32-24(16-30-11-8-19-3-1-2-4-21(19)15-30)17-31-12-9-20-5-6-22(13-25(20)26(31)33)29-23-7-10-27-18-28-14-23/h1-7,10,13-14,24,28-29,32H,8-9,11-12,15-18H2/q-1/t24-/m1/s1.
What are the key properties of CID 163883246?
CID 163883246 has a molecular weight of 557.46 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163883246 is sourced from PubChem (CID 163883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).