diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate

C34H28N4O10 — CID 139068029

IUPACdiethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3c4c(ccc23)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(N)O4)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H28N4O10/c1-3-45-33(39)27-25(17-7-5-9-19(15-17)37(41)42)23-13-11-22-21(29(23)47-31(27)35)12-14-24-26(18-8-6-10-20(16-18)38(43)44)28(34(40)46-4-2)32(36)48-30(22)24/h5-16,25-26H,3-4,35-36H2,1-2H3/t25-,26+
InChIKeyCQVGSNLWVFGPEJ-WMPKNSHKSA-N
MW652.62 g/mol
LogP5.17
Rot. Bonds8

About diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate

diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate (PubChem CID 139068029) has the molecular formula C34H28N4O10 and a molecular weight of 652.62 g/mol. Its IUPAC name is diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
PubChem CID139068029
Molecular FormulaC34H28N4O10
Molecular Weight652.62 g/mol
Exact Mass652.18
IUPAC Namediethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3c4c(ccc23)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(N)O4)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H28N4O10/c1-3-45-33(39)27-25(17-7-5-9-19(15-17)37(41)42)23-13-11-22-21(29(23)47-31(27)35)12-14-24-26(18-8-6-10-20(16-18)38(43)44)28(34(40)46-4-2)32(36)48-30(22)24/h5-16,25-26H,3-4,35-36H2,1-2H3/t25-,26+
InChIKeyCQVGSNLWVFGPEJ-WMPKNSHKSA-N
XLogP5.17
TPSA209.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
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3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
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ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
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CID 3995516
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate?
The IUPAC name of diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate (CID 139068029) is diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate.
What is the SMILES notation for diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate?
The canonical SMILES for diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate is CCOC(=O)C1=C(N)Oc2c(ccc3c4c(ccc23)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(N)O4)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate?
The InChIKey is CQVGSNLWVFGPEJ-WMPKNSHKSA-N. The full InChI is InChI=1S/C34H28N4O10/c1-3-45-33(39)27-25(17-7-5-9-19(15-17)37(41)42)23-13-11-22-21(29(23)47-31(27)35)12-14-24-26(18-8-6-10-20(16-18)38(43)44)28(34(40)46-4-2)32(36)48-30(22)24/h5-16,25-26H,3-4,35-36H2,1-2H3/t25-,26+.
What are the key properties of diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate?
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate has a molecular weight of 652.62 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate is sourced from PubChem (CID 139068029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).