(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

C28H31N3O3 — CID 15337122

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1cccnc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H31N3O3/c1-28(2)33-25-23(16-20-10-5-3-6-11-20)30-27(32)31(19-22-14-9-15-29-18-22)24(26(25)34-28)17-21-12-7-4-8-13-21/h3-15,18,23-26H,16-17,19H2,1-2H3,(H,30,32)/t23-,24-,25+,26+/m1/s1
InChIKeyHKHVJXCYFZNBCR-XPGKHFPBSA-N
MW457.57 g/mol
LogP4.35
Rot. Bonds6

About (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

(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 (PubChem CID 15337122) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15337122
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1cccnc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H31N3O3/c1-28(2)33-25-23(16-20-10-5-3-6-11-20)30-27(32)31(19-22-14-9-15-29-18-22)24(26(25)34-28)17-21-12-7-4-8-13-21/h3-15,18,23-26H,16-17,19H2,1-2H3,(H,30,32)/t23-,24-,25+,26+/m1/s1
InChIKeyHKHVJXCYFZNBCR-XPGKHFPBSA-N
XLogP4.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(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-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
(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
3-ethyl-6,6-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 64901097
3,3-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,6-dione
CID 66069619
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1cccnc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HKHVJXCYFZNBCR-XPGKHFPBSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2)33-25-23(16-20-10-5-3-6-11-20)30-27(32)31(19-22-14-9-15-29-18-22)24(26(25)34-28)17-21-12-7-4-8-13-21/h3-15,18,23-26H,16-17,19H2,1-2H3,(H,30,32)/t23-,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15337122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).