(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C34H38ClNO5 — CID 71145876

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)O4)cc1)C(=O)C2
InChIInChI=1S/C34H38ClNO5/c1-20(2)40-31-19-29-22(15-30(31)39-4)16-32(37)36(33(29)21-5-9-25(35)10-6-21)26-11-7-23(8-12-26)34(3,38)24-17-27-13-14-28(18-24)41-27/h5-12,15,19-20,24,27-28,33,38H,13-14,16-18H2,1-4H3/t24?,27?,28?,33-,34?/m0/s1
InChIKeyYXJCBDPNDKBIPY-WJYRXMKLSA-N
MW576.13 g/mol
LogP6.98
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145876) has the molecular formula C34H38ClNO5 and a molecular weight of 576.13 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145876
Molecular FormulaC34H38ClNO5
Molecular Weight576.13 g/mol
Exact Mass575.24
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)O4)cc1)C(=O)C2
InChIInChI=1S/C34H38ClNO5/c1-20(2)40-31-19-29-22(15-30(31)39-4)16-32(37)36(33(29)21-5-9-25(35)10-6-21)26-11-7-23(8-12-26)34(3,38)24-17-27-13-14-28(18-24)41-27/h5-12,15,19-20,24,27-28,33,38H,13-14,16-18H2,1-4H3/t24?,27?,28?,33-,34?/m0/s1
InChIKeyYXJCBDPNDKBIPY-WJYRXMKLSA-N
XLogP6.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]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 (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145876) is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)O4)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is YXJCBDPNDKBIPY-WJYRXMKLSA-N. The full InChI is InChI=1S/C34H38ClNO5/c1-20(2)40-31-19-29-22(15-30(31)39-4)16-32(37)36(33(29)21-5-9-25(35)10-6-21)26-11-7-23(8-12-26)34(3,38)24-17-27-13-14-28(18-24)41-27/h5-12,15,19-20,24,27-28,33,38H,13-14,16-18H2,1-4H3/t24?,27?,28?,33-,34?/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 576.13 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).