methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

C38H36N4O4 — CID 44551825

IUPACmethyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCC/C=C1\[C@@H](C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C38H36N4O4/c1-5-18-32-33(37(44)46-4)38(34(27(2)36(43)45-3)40(32)29-21-12-7-13-22-29)41(30-23-14-8-15-24-30)35(28-19-10-6-11-20-28)39-42(38)31-25-16-9-17-26-31/h6-26,33H,5H2,1-4H3/b32-18+,34-27+/t33-,38-/m0/s1
InChIKeySCWXWYPYJNCNMB-VXHITJIRSA-N
MW612.73 g/mol
LogP7.12
Rot. Bonds7

About methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 44551825) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID44551825
Molecular FormulaC38H36N4O4
Molecular Weight612.73 g/mol
Exact Mass612.27
IUPAC Namemethyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCC/C=C1\[C@@H](C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C38H36N4O4/c1-5-18-32-33(37(44)46-4)38(34(27(2)36(43)45-3)40(32)29-21-12-7-13-22-29)41(30-23-14-8-15-24-30)35(28-19-10-6-11-20-28)39-42(38)31-25-16-9-17-26-31/h6-26,33H,5H2,1-4H3/b32-18+,34-27+/t33-,38-/m0/s1
InChIKeySCWXWYPYJNCNMB-VXHITJIRSA-N
XLogP7.12
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (CID 44551825) is methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is CC/C=C1\[C@@H](C(=O)OC)[C@@]2(/C(=C(/C)C(=O)OC)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is SCWXWYPYJNCNMB-VXHITJIRSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-5-18-32-33(37(44)46-4)38(34(27(2)36(43)45-3)40(32)29-21-12-7-13-22-29)41(30-23-14-8-15-24-30)35(28-19-10-6-11-20-28)39-42(38)31-25-16-9-17-26-31/h6-26,33H,5H2,1-4H3/b32-18+,34-27+/t33-,38-/m0/s1.
What are the key properties of methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,8E,9R)-6-(1-methoxy-1-oxopropan-2-ylidene)-1,3,4,7-tetraphenyl-8-propylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 44551825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).