1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea

C20H21N5O3 — CID 1413542

IUPAC1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea
SMILESCOC1(OC)N=C(NC(=O)Nc2ccccc2)[C@]2(C#N)CC(C)=CC[C@]12C#N
InChIInChI=1S/C20H21N5O3/c1-14-9-10-19(13-22)18(11-14,12-21)16(25-20(19,27-2)28-3)24-17(26)23-15-7-5-4-6-8-15/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26)/t18-,19-/m1/s1
InChIKeyHZGITHFKISNJSP-RTBURBONSA-N
MW379.42 g/mol
LogP2.93
Rot. Bonds3

About 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea

1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea (PubChem CID 1413542) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea
PubChem CID1413542
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea
SMILESCOC1(OC)N=C(NC(=O)Nc2ccccc2)[C@]2(C#N)CC(C)=CC[C@]12C#N
InChIInChI=1S/C20H21N5O3/c1-14-9-10-19(13-22)18(11-14,12-21)16(25-20(19,27-2)28-3)24-17(26)23-15-7-5-4-6-8-15/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26)/t18-,19-/m1/s1
InChIKeyHZGITHFKISNJSP-RTBURBONSA-N
XLogP2.93
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3,3-dianilino-2-cyanoprop-2-enoate
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CID 129397628
1-(2-methylquinolin-4-yl)-3-phenylurea
CID 5110969
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
1-(3-cyano-2-pyridinyl)-3-phenylurea
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1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea?
The IUPAC name of 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea (CID 1413542) is 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea?
The canonical SMILES for 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea is COC1(OC)N=C(NC(=O)Nc2ccccc2)[C@]2(C#N)CC(C)=CC[C@]12C#N.
What is the InChIKey of 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea?
The InChIKey is HZGITHFKISNJSP-RTBURBONSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-9-10-19(13-22)18(11-14,12-21)16(25-20(19,27-2)28-3)24-17(26)23-15-7-5-4-6-8-15/h4-9H,10-11H2,1-3H3,(H2,23,24,25,26)/t18-,19-/m1/s1.
What are the key properties of 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea?
1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea has a molecular weight of 379.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a,7a-dicyano-3,3-dimethoxy-6-methyl-4,7-dihydroisoindol-1-yl]-3-phenylurea is sourced from PubChem (CID 1413542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).