(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H38ClN3O3 — CID 58437944

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCN3)cc1)C(=O)C2
InChIInChI=1S/C32H38ClN3O3/c1-21(2)39-30-19-28-23(17-29(30)38-4)18-31(37)36(32(28)22-8-10-24(33)11-9-22)27-14-12-26(13-15-27)35(3)20-25-7-5-6-16-34-25/h8-15,17,19,21,25,32,34H,5-7,16,18,20H2,1-4H3/t25?,32-/m0/s1
InChIKeyDWGTWZMNZJYAPW-WYYRYWFOSA-N
MW548.13 g/mol
LogP6.39
Rot. Bonds8

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437944) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437944
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCN3)cc1)C(=O)C2
InChIInChI=1S/C32H38ClN3O3/c1-21(2)39-30-19-28-23(17-29(30)38-4)18-31(37)36(32(28)22-8-10-24(33)11-9-22)27-14-12-26(13-15-27)35(3)20-25-7-5-6-16-34-25/h8-15,17,19,21,25,32,34H,5-7,16,18,20H2,1-4H3/t25?,32-/m0/s1
InChIKeyDWGTWZMNZJYAPW-WYYRYWFOSA-N
XLogP6.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437944) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCN3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is DWGTWZMNZJYAPW-WYYRYWFOSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-21(2)39-30-19-28-23(17-29(30)38-4)18-31(37)36(32(28)22-8-10-24(33)11-9-22)27-14-12-26(13-15-27)35(3)20-25-7-5-6-16-34-25/h8-15,17,19,21,25,32,34H,5-7,16,18,20H2,1-4H3/t25?,32-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 548.13 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).