(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine

C39H37N3O2 — CID 136726277

IUPAC(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=NCc1ccccc1)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37N3O2/c1-37(2)43-34-35(44-37)39(32-24-14-6-15-25-32,33-26-16-7-17-27-33)42-36(40-28-29-18-8-3-9-19-29)41-38(34,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h3-27,34-35H,28H2,1-2H3,(H2,40,41,42)/t34-,35-/m1/s1
InChIKeyPTAXDYJSHIELNT-VSJLXWSYSA-N
MW579.74 g/mol
LogP7.14
Rot. Bonds6

About (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine

(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine (PubChem CID 136726277) has the molecular formula C39H37N3O2 and a molecular weight of 579.74 g/mol. Its IUPAC name is (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine.

Molecular Properties

Compound Name(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine
PubChem CID136726277
Molecular FormulaC39H37N3O2
Molecular Weight579.74 g/mol
Exact Mass579.29
IUPAC Name(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=NCc1ccccc1)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37N3O2/c1-37(2)43-34-35(44-37)39(32-24-14-6-15-25-32,33-26-16-7-17-27-33)42-36(40-28-29-18-8-3-9-19-29)41-38(34,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h3-27,34-35H,28H2,1-2H3,(H2,40,41,42)/t34-,35-/m1/s1
InChIKeyPTAXDYJSHIELNT-VSJLXWSYSA-N
XLogP7.14
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine?
The IUPAC name of (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine (CID 136726277) is (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine.
What is the SMILES notation for (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine?
The canonical SMILES for (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC(=NCc1ccccc1)NC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine?
The InChIKey is PTAXDYJSHIELNT-VSJLXWSYSA-N. The full InChI is InChI=1S/C39H37N3O2/c1-37(2)43-34-35(44-37)39(32-24-14-6-15-25-32,33-26-16-7-17-27-33)42-36(40-28-29-18-8-3-9-19-29)41-38(34,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h3-27,34-35H,28H2,1-2H3,(H2,40,41,42)/t34-,35-/m1/s1.
What are the key properties of (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine?
(3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine has a molecular weight of 579.74 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-N-benzyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-imine is sourced from PubChem (CID 136726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).