2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C26H26N6O3 — CID 72771091

IUPAC2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nn[nH]n1
InChIInChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1
InChIKeyADUCXORFAZLUAN-NNMXDRDESA-N
MW470.53 g/mol
LogP2.90
Rot. Bonds4

About 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 72771091) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
PubChem CID72771091
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nn[nH]n1
InChIInChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1
InChIKeyADUCXORFAZLUAN-NNMXDRDESA-N
XLogP2.90
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 72771091) is 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nn[nH]n1.
What is the InChIKey of 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ADUCXORFAZLUAN-NNMXDRDESA-N. The full InChI is InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1.
What are the key properties of 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[(1R,2S)-2-(2H-tetrazol-5-yl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 72771091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).