(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C30H33ClN4O4 — CID 58438074

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCNCC3=O)nc1)C(=O)C2
InChIInChI=1S/C30H33ClN4O4/c1-18(2)39-27-15-24-21(13-26(27)38-4)14-28(36)35(30(24)20-5-7-22(31)8-6-20)23-9-10-25(33-16-23)19(3)34-12-11-32-17-29(34)37/h5-10,13,15-16,18-19,30,32H,11-12,14,17H2,1-4H3/t19-,30-/m0/s1
InChIKeyBACZWYQYWBLTRA-ADSBAMQRSA-N
MW549.07 g/mol
LogP4.70
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438074) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438074
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCNCC3=O)nc1)C(=O)C2
InChIInChI=1S/C30H33ClN4O4/c1-18(2)39-27-15-24-21(13-26(27)38-4)14-28(36)35(30(24)20-5-7-22(31)8-6-20)23-9-10-25(33-16-23)19(3)34-12-11-32-17-29(34)37/h5-10,13,15-16,18-19,30,32H,11-12,14,17H2,1-4H3/t19-,30-/m0/s1
InChIKeyBACZWYQYWBLTRA-ADSBAMQRSA-N
XLogP4.70
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-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)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438074) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCNCC3=O)nc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is BACZWYQYWBLTRA-ADSBAMQRSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-18(2)39-27-15-24-21(13-26(27)38-4)14-28(36)35(30(24)20-5-7-22(31)8-6-20)23-9-10-25(33-16-23)19(3)34-12-11-32-17-29(34)37/h5-10,13,15-16,18-19,30,32H,11-12,14,17H2,1-4H3/t19-,30-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 549.07 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).