(1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid

C37H48ClN3O6 — CID 90450500

About (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid

(1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid (PubChem CID 90450500) has the molecular formula C37H48ClN3O6 and a molecular weight of 666.26 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid
• PubChem CID: 90450500
• Molecular Formula: C37H48ClN3O6
• Molecular Weight: 666.26 g/mol
• Exact Mass: 665.32
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid
• SMILES: CC(O)CNC(=O)O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCC3)cc1)C(=O)C2
• InChI: InChI=1S/C33H39ClN2O3.C4H9NO3/c1-22(2)39-31-20-29-25(18-30(31)38-4)19-32(37)36(33(29)24-10-12-26(34)13-11-24)28-16-14-27(15-17-28)35(3)21-23-8-6-5-7-9-23;1-3(6)2-5-4(7)8/h10-18,20,22-23,33H,5-9,19,21H2,1-4H3;3,5-6H,2H2,1H3,(H,7,8)/t33-;/m0./s1
• InChIKey: FCLSAZGSTTYCRZ-WAQYZQTGSA-N
• XLogP: 7.47
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.26
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid (CID 90450500) is (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid is CC(O)CNC(=O)O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCC3)cc1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid?

The InChIKey is FCLSAZGSTTYCRZ-WAQYZQTGSA-N. The full InChI is InChI=1S/C33H39ClN2O3.C4H9NO3/c1-22(2)39-31-20-29-25(18-30(31)38-4)19-32(37)36(33(29)24-10-12-26(34)13-11-24)28-16-14-27(15-17-28)35(3)21-23-8-6-5-7-9-23;1-3(6)2-5-4(7)8/h10-18,20,22-23,33H,5-9,19,21H2,1-4H3;3,5-6H,2H2,1H3,(H,7,8)/t33-;/m0./s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid?

(1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid has a molecular weight of 666.26 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-[cyclohexylmethyl(methyl)amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;2-hydroxypropylcarbamic acid is sourced from PubChem (CID 90450500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).