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

C30H34N2O3 — CID 59131333

IUPAC(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O3/c1-21-11-10-16-24(17-21)20-32-26(19-23-14-8-5-9-15-23)28-27(34-30(2,3)35-28)25(31-29(32)33)18-22-12-6-4-7-13-22/h4-17,25-28H,18-20H2,1-3H3,(H,31,33)/t25-,26-,27+,28+/m1/s1
InChIKeyMOTGKOZBXIYWQQ-VIJSPRBVSA-N
MW470.61 g/mol
LogP5.26
Rot. Bonds6

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

(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 59131333) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID59131333
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O3/c1-21-11-10-16-24(17-21)20-32-26(19-23-14-8-5-9-15-23)28-27(34-30(2,3)35-28)25(31-29(32)33)18-22-12-6-4-7-13-22/h4-17,25-28H,18-20H2,1-3H3,(H,31,33)/t25-,26-,27+,28+/m1/s1
InChIKeyMOTGKOZBXIYWQQ-VIJSPRBVSA-N
XLogP5.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-(pyridin-3-ylmethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 15337122
3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
CID 10652859
(3aS,4R,8R,8aS)-2,2-dimethyl-8-[(4-methylphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5,7-bis[(4-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 71171651
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10723907
(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10810758
3-cyclopropyl-3,6-dimethyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64886897
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 70930673
(5S)-5-methyl-3-[(3-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7177858
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 164693913
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 59131333) is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is Cc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is MOTGKOZBXIYWQQ-VIJSPRBVSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21-11-10-16-24(17-21)20-32-26(19-23-14-8-5-9-15-23)28-27(34-30(2,3)35-28)25(31-29(32)33)18-22-12-6-4-7-13-22/h4-17,25-28H,18-20H2,1-3H3,(H,31,33)/t25-,26-,27+,28+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 470.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 59131333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).