1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C35H43ClN2O6 — CID 71145715

IUPAC1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCN(C[C@@H](O)CO)CC3)cc1)C(=O)C2
InChIInChI=1S/C35H43ClN2O6/c1-22(2)44-32-19-30-24(17-31(32)43-4)18-33(41)38(34(30)23-5-9-27(36)10-6-23)28-11-7-25(8-12-28)35(3,42)26-13-15-37(16-14-26)20-29(40)21-39/h5-12,17,19,22,26,29,34,39-40,42H,13-16,18,20-21H2,1-4H3/t29-,34?,35-/m1/s1
InChIKeyMYVWGARYVQKUOJ-YJDXNYAOSA-N
MW623.19 g/mol
LogP5.09
Rot. Bonds10

About 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145715) has the molecular formula C35H43ClN2O6 and a molecular weight of 623.19 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145715
Molecular FormulaC35H43ClN2O6
Molecular Weight623.19 g/mol
Exact Mass622.28
IUPAC Name1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCN(C[C@@H](O)CO)CC3)cc1)C(=O)C2
InChIInChI=1S/C35H43ClN2O6/c1-22(2)44-32-19-30-24(17-31(32)43-4)18-33(41)38(34(30)23-5-9-27(36)10-6-23)28-11-7-25(8-12-28)35(3,42)26-13-15-37(16-14-26)20-29(40)21-39/h5-12,17,19,22,26,29,34,39-40,42H,13-16,18,20-21H2,1-4H3/t29-,34?,35-/m1/s1
InChIKeyMYVWGARYVQKUOJ-YJDXNYAOSA-N
XLogP5.09
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.19
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145715) is 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCN(C[C@@H](O)CO)CC3)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is MYVWGARYVQKUOJ-YJDXNYAOSA-N. The full InChI is InChI=1S/C35H43ClN2O6/c1-22(2)44-32-19-30-24(17-31(32)43-4)18-33(41)38(34(30)23-5-9-27(36)10-6-23)28-11-7-25(8-12-28)35(3,42)26-13-15-37(16-14-26)20-29(40)21-39/h5-12,17,19,22,26,29,34,39-40,42H,13-16,18,20-21H2,1-4H3/t29-,34?,35-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 623.19 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(1S)-1-[1-[(2R)-2,3-dihydroxypropyl]piperidin-4-yl]-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).