(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C29H34N2O3 — CID 67668834

IUPAC(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESC=CCc1c(OCc2ccccc2)ccc2c1C[C@H]1C(=O)N(C3CCCCC3)C(=O)N1[C@@H]2CC
InChIInChI=1S/C29H34N2O3/c1-3-11-23-24-18-26-28(32)30(21-14-9-6-10-15-21)29(33)31(26)25(4-2)22(24)16-17-27(23)34-19-20-12-7-5-8-13-20/h3,5,7-8,12-13,16-17,21,25-26H,1,4,6,9-11,14-15,18-19H2,2H3/t25-,26+/m1/s1
InChIKeyUCVRTFXYFJGLGU-FTJBHMTQSA-N
MW458.60 g/mol
LogP5.97
Rot. Bonds7

About (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 67668834) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID67668834
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESC=CCc1c(OCc2ccccc2)ccc2c1C[C@H]1C(=O)N(C3CCCCC3)C(=O)N1[C@@H]2CC
InChIInChI=1S/C29H34N2O3/c1-3-11-23-24-18-26-28(32)30(21-14-9-6-10-15-21)29(33)31(26)25(4-2)22(24)16-17-27(23)34-19-20-12-7-5-8-13-20/h3,5,7-8,12-13,16-17,21,25-26H,1,4,6,9-11,14-15,18-19H2,2H3/t25-,26+/m1/s1
InChIKeyUCVRTFXYFJGLGU-FTJBHMTQSA-N
XLogP5.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(10aS)-5-ethyl-1,3-dioxo-2-phenyl-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-8-yl]oxymethyl]benzonitrile
CID 67667300
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 11357203
3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole
CID 23330791
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511887
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467
1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
1-cyclohexyl-5-ethyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 13968
1-cyclohexyl-5-ethyl-3-triphenylsilylimidazolidine-2,4-dione
CID 140848489
7-phenylmethoxy-8-prop-2-enyl-4H-chromene
CID 140967284
(1-cyclohexyl-3-phenylmethoxypyrazol-4-yl) propanoate
CID 91485602

Frequently Asked Questions

What is the IUPAC name of (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 67668834) is (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is C=CCc1c(OCc2ccccc2)ccc2c1C[C@H]1C(=O)N(C3CCCCC3)C(=O)N1[C@@H]2CC.
What is the InChIKey of (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is UCVRTFXYFJGLGU-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-11-23-24-18-26-28(32)30(21-14-9-6-10-15-21)29(33)31(26)25(4-2)22(24)16-17-27(23)34-19-20-12-7-5-8-13-20/h3,5,7-8,12-13,16-17,21,25-26H,1,4,6,9-11,14-15,18-19H2,2H3/t25-,26+/m1/s1.
What are the key properties of (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 458.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 67668834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).