(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C36H38N2O3 — CID 10768951

IUPAC(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C36H38N2O3/c1-36(2)40-33-31(23-27-15-7-3-8-16-27)37(25-29-19-11-5-12-20-29)35(39)38(26-30-21-13-6-14-22-30)32(34(33)41-36)24-28-17-9-4-10-18-28/h3-22,31-34H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyNQLONDGQLMIJHU-WZJLIZBTSA-N
MW546.71 g/mol
LogP6.87
Rot. Bonds8

About (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10768951) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10768951
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC Name(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C36H38N2O3/c1-36(2)40-33-31(23-27-15-7-3-8-16-27)37(25-29-19-11-5-12-20-29)35(39)38(26-30-21-13-6-14-22-30)32(34(33)41-36)24-28-17-9-4-10-18-28/h3-22,31-34H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyNQLONDGQLMIJHU-WZJLIZBTSA-N
XLogP6.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10768951) is (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is NQLONDGQLMIJHU-WZJLIZBTSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-36(2)40-33-31(23-27-15-7-3-8-16-27)37(25-29-19-11-5-12-20-29)35(39)38(26-30-21-13-6-14-22-30)32(34(33)41-36)24-28-17-9-4-10-18-28/h3-22,31-34H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 546.71 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,5,7,8-tetrabenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10768951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).