8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H22N4O4 — CID 139334576

IUPAC8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC=O)c3c2CCN(C(=O)Nc2ccon2)C3)c1
InChIInChI=1S/C22H22N4O4/c1-29-17-4-2-3-15(11-17)18-6-5-16(12-23-14-27)20-13-26(9-7-19(18)20)22(28)24-21-8-10-30-25-21/h2-6,8,10-11,14H,7,9,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyUQOGNXZTQSDABL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.19
Rot. Bonds6

About 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 139334576) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID139334576
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC=O)c3c2CCN(C(=O)Nc2ccon2)C3)c1
InChIInChI=1S/C22H22N4O4/c1-29-17-4-2-3-15(11-17)18-6-5-16(12-23-14-27)20-13-26(9-7-19(18)20)22(28)24-21-8-10-30-25-21/h2-6,8,10-11,14H,7,9,12-13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyUQOGNXZTQSDABL-UHFFFAOYSA-N
XLogP3.19
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 139334576) is 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC=O)c3c2CCN(C(=O)Nc2ccon2)C3)c1.
What is the InChIKey of 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UQOGNXZTQSDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-17-4-2-3-15(11-17)18-6-5-16(12-23-14-27)20-13-26(9-7-19(18)20)22(28)24-21-8-10-30-25-21/h2-6,8,10-11,14H,7,9,12-13H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(formamidomethyl)-5-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 139334576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).