(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one

C45H54N2O5 — CID 143297287

IUPAC(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
SMILESCC(C)COc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C3(CC3c3ccc(OCC(C)C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C45H54N2O5/c1-31(2)29-49-37-21-17-33(18-22-37)25-40-41-42(52-44(5,6)51-41)45(26-39(45)36-19-23-38(24-20-36)50-30-32(3)4)47(28-35-15-11-8-12-16-35)43(48)46(40)27-34-13-9-7-10-14-34/h7-24,31-32,39-42H,25-30H2,1-6H3/t39?,40-,41+,42-,45?/m1/s1
InChIKeyRGKGZBVCTVRNDB-VTBHTLLLSA-N
MW702.94 g/mol
LogP9.25
Rot. Bonds13

About (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one

(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one (PubChem CID 143297287) has the molecular formula C45H54N2O5 and a molecular weight of 702.94 g/mol. Its IUPAC name is (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
PubChem CID143297287
Molecular FormulaC45H54N2O5
Molecular Weight702.94 g/mol
Exact Mass702.40
IUPAC Name(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
SMILESCC(C)COc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C3(CC3c3ccc(OCC(C)C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C45H54N2O5/c1-31(2)29-49-37-21-17-33(18-22-37)25-40-41-42(52-44(5,6)51-41)45(26-39(45)36-19-23-38(24-20-36)50-30-32(3)4)47(28-35-15-11-8-12-16-35)43(48)46(40)27-34-13-9-7-10-14-34/h7-24,31-32,39-42H,25-30H2,1-6H3/t39?,40-,41+,42-,45?/m1/s1
InChIKeyRGKGZBVCTVRNDB-VTBHTLLLSA-N
XLogP9.25
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one with MolForge

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Related Compounds

(3aS,8R,8aS)-2'-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-5,7-bis[(3-nitrophenyl)methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 142823637
(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
CID 142824004
(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
ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate
CID 11340590
(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
(2S)-3-benzyl-2-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2360922
5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one
CID 175913031
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
(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
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 3813867
2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
CID 143072897
[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
CID 143297262

Frequently Asked Questions

What is the IUPAC name of (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one?
The IUPAC name of (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one (CID 143297287) is (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one.
What is the SMILES notation for (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one?
The canonical SMILES for (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one is CC(C)COc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3C3(CC3c3ccc(OCC(C)C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one?
The InChIKey is RGKGZBVCTVRNDB-VTBHTLLLSA-N. The full InChI is InChI=1S/C45H54N2O5/c1-31(2)29-49-37-21-17-33(18-22-37)25-40-41-42(52-44(5,6)51-41)45(26-39(45)36-19-23-38(24-20-36)50-30-32(3)4)47(28-35-15-11-8-12-16-35)43(48)46(40)27-34-13-9-7-10-14-34/h7-24,31-32,39-42H,25-30H2,1-6H3/t39?,40-,41+,42-,45?/m1/s1.
What are the key properties of (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one?
(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one has a molecular weight of 702.94 g/mol, XLogP of 9.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one is sourced from PubChem (CID 143297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).