(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide

C22H26N6O4 — CID 163635326

IUPAC(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide
SMILESO=C=O.[C-]#[N+]N1C[C@@H]2CC[C@H](O)[C@H](C)[C@H]2C[C@H]1[C@@]1(CCN=[N+]=[N-])C(=O)Nc2ccccc21
InChIInChI=1S/C21H26N6O2.CO2/c1-13-15-11-19(27(23-2)12-14(15)7-8-18(13)28)21(9-10-24-26-22)16-5-3-4-6-17(16)25-20(21)29;2-1-3/h3-6,13-15,18-19,28H,7-12H2,1H3,(H,25,29);/t13-,14+,15-,18+,19+,21+;/m1./s1
InChIKeyHZPBWQZQWMHUJY-DSWXEHFQSA-N
MW438.49 g/mol
LogP2.93
Rot. Bonds4

About (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide

(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide (PubChem CID 163635326) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide.

Molecular Properties

Compound Name(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide
PubChem CID163635326
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide
SMILESO=C=O.[C-]#[N+]N1C[C@@H]2CC[C@H](O)[C@H](C)[C@H]2C[C@H]1[C@@]1(CCN=[N+]=[N-])C(=O)Nc2ccccc21
InChIInChI=1S/C21H26N6O2.CO2/c1-13-15-11-19(27(23-2)12-14(15)7-8-18(13)28)21(9-10-24-26-22)16-5-3-4-6-17(16)25-20(21)29;2-1-3/h3-6,13-15,18-19,28H,7-12H2,1H3,(H,25,29);/t13-,14+,15-,18+,19+,21+;/m1./s1
InChIKeyHZPBWQZQWMHUJY-DSWXEHFQSA-N
XLogP2.93
TPSA139.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide?
The IUPAC name of (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide (CID 163635326) is (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide.
What is the SMILES notation for (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide?
The canonical SMILES for (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide is O=C=O.[C-]#[N+]N1C[C@@H]2CC[C@H](O)[C@H](C)[C@H]2C[C@H]1[C@@]1(CCN=[N+]=[N-])C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide?
The InChIKey is HZPBWQZQWMHUJY-DSWXEHFQSA-N. The full InChI is InChI=1S/C21H26N6O2.CO2/c1-13-15-11-19(27(23-2)12-14(15)7-8-18(13)28)21(9-10-24-26-22)16-5-3-4-6-17(16)25-20(21)29;2-1-3/h3-6,13-15,18-19,28H,7-12H2,1H3,(H,25,29);/t13-,14+,15-,18+,19+,21+;/m1./s1.
What are the key properties of (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide?
(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide has a molecular weight of 438.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide is sourced from PubChem (CID 163635326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).