(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile

C24H26N4O2 — CID 11861522

IUPAC(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCCC[C@@H]2[C@H](c2cc(OCC)ccc2OCC)C1(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-3-29-16-10-11-21(30-4-2)19(12-16)22-18-9-7-5-6-8-17(18)20(13-25)23(28)24(22,14-26)15-27/h8,10-12,18,20,22,28H,3-7,9H2,1-2H3/b28-23+/t18-,20-,22+/m0/s1
InChIKeyDVDKZVCQYQTERA-UGZPRJOGSA-N
MW402.50 g/mol
LogP4.89
Rot. Bonds5

About (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile

(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile (PubChem CID 11861522) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile.

Molecular Properties

Compound Name(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
PubChem CID11861522
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCCC[C@@H]2[C@H](c2cc(OCC)ccc2OCC)C1(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-3-29-16-10-11-21(30-4-2)19(12-16)22-18-9-7-5-6-8-17(18)20(13-25)23(28)24(22,14-26)15-27/h8,10-12,18,20,22,28H,3-7,9H2,1-2H3/b28-23+/t18-,20-,22+/m0/s1
InChIKeyDVDKZVCQYQTERA-UGZPRJOGSA-N
XLogP4.89
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile?
The IUPAC name of (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile (CID 11861522) is (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile.
What is the SMILES notation for (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile?
The canonical SMILES for (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCCC[C@@H]2[C@H](c2cc(OCC)ccc2OCC)C1(C#N)C#N.
What is the InChIKey of (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile?
The InChIKey is DVDKZVCQYQTERA-UGZPRJOGSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-29-16-10-11-21(30-4-2)19(12-16)22-18-9-7-5-6-8-17(18)20(13-25)23(28)24(22,14-26)15-27/h8,10-12,18,20,22,28H,3-7,9H2,1-2H3/b28-23+/t18-,20-,22+/m0/s1.
What are the key properties of (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile?
(1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile has a molecular weight of 402.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile is sourced from PubChem (CID 11861522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).