N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide

C24H31N3O4 — CID 6578442

IUPACN-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)N[C@@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C24H31N3O4/c1-14-13-24(3,4)27(20-11-10-16(31-5)12-19(14)20)23(30)25-15(2)26-21(28)17-8-6-7-9-18(17)22(26)29/h10-13,15,17-18H,6-9H2,1-5H3,(H,25,30)/t15-,17+,18+/m1/s1
InChIKeyGQKYRYULAUMKPA-NJAFHUGGSA-N
MW425.53 g/mol
LogP3.93
Rot. Bonds3

About N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide

N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide (PubChem CID 6578442) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide
PubChem CID6578442
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)N[C@@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C24H31N3O4/c1-14-13-24(3,4)27(20-11-10-16(31-5)12-19(14)20)23(30)25-15(2)26-21(28)17-8-6-7-9-18(17)22(26)29/h10-13,15,17-18H,6-9H2,1-5H3,(H,25,30)/t15-,17+,18+/m1/s1
InChIKeyGQKYRYULAUMKPA-NJAFHUGGSA-N
XLogP3.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide?
The IUPAC name of N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide (CID 6578442) is N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide is COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)N[C@@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide?
The InChIKey is GQKYRYULAUMKPA-NJAFHUGGSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-14-13-24(3,4)27(20-11-10-16(31-5)12-19(14)20)23(30)25-15(2)26-21(28)17-8-6-7-9-18(17)22(26)29/h10-13,15,17-18H,6-9H2,1-5H3,(H,25,30)/t15-,17+,18+/m1/s1.
What are the key properties of N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide?
N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-6-methoxy-2,2,4-trimethylquinoline-1-carboxamide is sourced from PubChem (CID 6578442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).