(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H29N4O5P — CID 71485013

IUPAC(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOP(=O)(OCC)[C@@H]1C=CC[C@@H]2C(=O)N(CCCCCCN=[N+]=[N-])C(=O)[C@@H]21
InChIInChI=1S/C18H29N4O5P/c1-3-26-28(25,27-4-2)15-11-9-10-14-16(15)18(24)22(17(14)23)13-8-6-5-7-12-20-21-19/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyROAKWHGAYAEPIT-XHSDSOJGSA-N
MW412.43 g/mol
LogP4.05
Rot. Bonds12

About (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 71485013) has the molecular formula C18H29N4O5P and a molecular weight of 412.43 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID71485013
Molecular FormulaC18H29N4O5P
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOP(=O)(OCC)[C@@H]1C=CC[C@@H]2C(=O)N(CCCCCCN=[N+]=[N-])C(=O)[C@@H]21
InChIInChI=1S/C18H29N4O5P/c1-3-26-28(25,27-4-2)15-11-9-10-14-16(15)18(24)22(17(14)23)13-8-6-5-7-12-20-21-19/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyROAKWHGAYAEPIT-XHSDSOJGSA-N
XLogP4.05
TPSA121.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 71485013) is (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOP(=O)(OCC)[C@@H]1C=CC[C@@H]2C(=O)N(CCCCCCN=[N+]=[N-])C(=O)[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ROAKWHGAYAEPIT-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H29N4O5P/c1-3-26-28(25,27-4-2)15-11-9-10-14-16(15)18(24)22(17(14)23)13-8-6-5-7-12-20-21-19/h9,11,14-16H,3-8,10,12-13H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 412.43 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 71485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).