(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

C37H36N4O9 — CID 142823637

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](Cc3ccc(O)cc3)N(Cc3cccc([N+](=O)[O-])c3)C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3(CC3c3ccc(O)cc3)[C@@H]2O1
InChIInChI=1S/C37H36N4O9/c1-36(2)49-33-32(19-23-9-13-29(42)14-10-23)38(21-24-5-3-7-27(17-24)40(45)46)35(44)39(22-25-6-4-8-28(18-25)41(47)48)37(34(33)50-36)20-31(37)26-11-15-30(43)16-12-26/h3-18,31-34,42-43H,19-22H2,1-2H3/t31?,32-,33+,34-,37?/m1/s1
InChIKeySXDSEVONQCJPBP-AXWPCJILSA-N
MW680.71 g/mol
LogP6.41
Rot. Bonds9

About (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

(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 (PubChem CID 142823637) has the molecular formula C37H36N4O9 and a molecular weight of 680.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142823637
Molecular FormulaC37H36N4O9
Molecular Weight680.71 g/mol
Exact Mass680.25
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](Cc3ccc(O)cc3)N(Cc3cccc([N+](=O)[O-])c3)C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3(CC3c3ccc(O)cc3)[C@@H]2O1
InChIInChI=1S/C37H36N4O9/c1-36(2)49-33-32(19-23-9-13-29(42)14-10-23)38(21-24-5-3-7-27(17-24)40(45)46)35(44)39(22-25-6-4-8-28(18-25)41(47)48)37(34(33)50-36)20-31(37)26-11-15-30(43)16-12-26/h3-18,31-34,42-43H,19-22H2,1-2H3/t31?,32-,33+,34-,37?/m1/s1
InChIKeySXDSEVONQCJPBP-AXWPCJILSA-N
XLogP6.41
TPSA168.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
[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
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
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
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
(3aR,6aR)-3-(4-ethylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 41434626
(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
CID 10385210
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(4-nitro-3-pyrazol-1-ylphenyl)methyl]-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10771775
[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 114779835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](Cc3ccc(O)cc3)N(Cc3cccc([N+](=O)[O-])c3)C(=O)N(Cc3cccc([N+](=O)[O-])c3)C3(CC3c3ccc(O)cc3)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is SXDSEVONQCJPBP-AXWPCJILSA-N. The full InChI is InChI=1S/C37H36N4O9/c1-36(2)49-33-32(19-23-9-13-29(42)14-10-23)38(21-24-5-3-7-27(17-24)40(45)46)35(44)39(22-25-6-4-8-28(18-25)41(47)48)37(34(33)50-36)20-31(37)26-11-15-30(43)16-12-26/h3-18,31-34,42-43H,19-22H2,1-2H3/t31?,32-,33+,34-,37?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.71 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142823637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).