1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C27H37N3O2 — CID 123394664

IUPAC1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4ccccc4C3OC)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-4-17-28-22-11-9-20(10-12-22)19-29(2)23-13-15-24(16-14-23)30-26(31)18-21-7-5-6-8-25(21)27(30)32-3/h5-8,13-16,20,22,27-28H,4,9-12,17-19H2,1-3H3
InChIKeyXXSUSMKJNIMSNE-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.92
Rot. Bonds8

About 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 123394664) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID123394664
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4ccccc4C3OC)cc2)CC1
InChIInChI=1S/C27H37N3O2/c1-4-17-28-22-11-9-20(10-12-22)19-29(2)23-13-15-24(16-14-23)30-26(31)18-21-7-5-6-8-25(21)27(30)32-3/h5-8,13-16,20,22,27-28H,4,9-12,17-19H2,1-3H3
InChIKeyXXSUSMKJNIMSNE-UHFFFAOYSA-N
XLogP4.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 123394664) is 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4ccccc4C3OC)cc2)CC1.
What is the InChIKey of 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is XXSUSMKJNIMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-17-28-22-11-9-20(10-12-22)19-29(2)23-13-15-24(16-14-23)30-26(31)18-21-7-5-6-8-25(21)27(30)32-3/h5-8,13-16,20,22,27-28H,4,9-12,17-19H2,1-3H3.
What are the key properties of 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 435.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123394664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).