4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile

C31H25NO2 — CID 101161594

IUPAC4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@H]2C/C(=C\c3ccc(C#N)c4ccccc34)[C@H]21
InChIInChI=1S/C31H25NO2/c1-33-30-22-9-5-6-10-23(22)31(34-2)29-26-15-25(28(29)30)24-14-19(27(24)26)13-17-11-12-18(16-32)21-8-4-3-7-20(17)21/h3-13,24-27H,14-15H2,1-2H3/b19-13+/t24-,25+,26-,27-/m1/s1
InChIKeyJEWIBVMBVWXEQC-ZGAXXTLWSA-N
MW443.55 g/mol
LogP7.19
Rot. Bonds3

About 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile

4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile (PubChem CID 101161594) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile
PubChem CID101161594
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@H]2C/C(=C\c3ccc(C#N)c4ccccc34)[C@H]21
InChIInChI=1S/C31H25NO2/c1-33-30-22-9-5-6-10-23(22)31(34-2)29-26-15-25(28(29)30)24-14-19(27(24)26)13-17-11-12-18(16-32)21-8-4-3-7-20(17)21/h3-13,24-27H,14-15H2,1-2H3/b19-13+/t24-,25+,26-,27-/m1/s1
InChIKeyJEWIBVMBVWXEQC-ZGAXXTLWSA-N
XLogP7.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile (CID 101161594) is 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile is COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@H]2C/C(=C\c3ccc(C#N)c4ccccc34)[C@H]21.
What is the InChIKey of 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile?
The InChIKey is JEWIBVMBVWXEQC-ZGAXXTLWSA-N. The full InChI is InChI=1S/C31H25NO2/c1-33-30-22-9-5-6-10-23(22)31(34-2)29-26-15-25(28(29)30)24-14-19(27(24)26)13-17-11-12-18(16-32)21-8-4-3-7-20(17)21/h3-13,24-27H,14-15H2,1-2H3/b19-13+/t24-,25+,26-,27-/m1/s1.
What are the key properties of 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile?
4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile has a molecular weight of 443.55 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 101161594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).