tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate

C37H41N3O10 — CID 71619685

IUPACtetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(O/C1=N/C1CCCCC1)c1cc(C)ccc1OC1=C(C#N)C(NC3CCCCC3)=C(C(=O)OC)[C@]12C(=O)OC
InChIInChI=1S/C37H41N3O10/c1-20-16-17-25-24(18-20)37(27(33(42)46-3)26(32(41)45-2)31(50-37)40-22-14-10-7-11-15-22)36(35(44)48-5)28(34(43)47-4)29(23(19-38)30(36)49-25)39-21-12-8-6-9-13-21/h16-18,21-22,39H,6-15H2,1-5H3/b40-31+/t36-,37+/m1/s1
InChIKeyRUOVKIPPKRKKGH-XDIWVAJVSA-N
MW687.75 g/mol
LogP4.29
Rot. Bonds7

About tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate

tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate (PubChem CID 71619685) has the molecular formula C37H41N3O10 and a molecular weight of 687.75 g/mol. Its IUPAC name is tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate
PubChem CID71619685
Molecular FormulaC37H41N3O10
Molecular Weight687.75 g/mol
Exact Mass687.28
IUPAC Nametetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(O/C1=N/C1CCCCC1)c1cc(C)ccc1OC1=C(C#N)C(NC3CCCCC3)=C(C(=O)OC)[C@]12C(=O)OC
InChIInChI=1S/C37H41N3O10/c1-20-16-17-25-24(18-20)37(27(33(42)46-3)26(32(41)45-2)31(50-37)40-22-14-10-7-11-15-22)36(35(44)48-5)28(34(43)47-4)29(23(19-38)30(36)49-25)39-21-12-8-6-9-13-21/h16-18,21-22,39H,6-15H2,1-5H3/b40-31+/t36-,37+/m1/s1
InChIKeyRUOVKIPPKRKKGH-XDIWVAJVSA-N
XLogP4.29
TPSA171.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate?
The IUPAC name of tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate (CID 71619685) is tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate.
What is the SMILES notation for tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate?
The canonical SMILES for tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(O/C1=N/C1CCCCC1)c1cc(C)ccc1OC1=C(C#N)C(NC3CCCCC3)=C(C(=O)OC)[C@]12C(=O)OC.
What is the InChIKey of tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate?
The InChIKey is RUOVKIPPKRKKGH-XDIWVAJVSA-N. The full InChI is InChI=1S/C37H41N3O10/c1-20-16-17-25-24(18-20)37(27(33(42)46-3)26(32(41)45-2)31(50-37)40-22-14-10-7-11-15-22)36(35(44)48-5)28(34(43)47-4)29(23(19-38)30(36)49-25)39-21-12-8-6-9-13-21/h16-18,21-22,39H,6-15H2,1-5H3/b40-31+/t36-,37+/m1/s1.
What are the key properties of tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate?
tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate has a molecular weight of 687.75 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate is sourced from PubChem (CID 71619685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).