tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate

C35H41ClN4O6 — CID 58437935

IUPACtert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3=O)nc1)C(=O)C2
InChIInChI=1S/C35H41ClN4O6/c1-21(2)45-30-18-27-24(16-29(30)44-7)17-31(41)40(33(27)23-8-10-25(36)11-9-23)26-12-13-28(37-19-26)22(3)39-15-14-38(20-32(39)42)34(43)46-35(4,5)6/h8-13,16,18-19,21-22,33H,14-15,17,20H2,1-7H3/t22-,33+/m1/s1
InChIKeyZNPXQMNIILAOCS-NBLPZQPVSA-N
MW649.19 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate (PubChem CID 58437935) has the molecular formula C35H41ClN4O6 and a molecular weight of 649.19 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate
PubChem CID58437935
Molecular FormulaC35H41ClN4O6
Molecular Weight649.19 g/mol
Exact Mass648.27
IUPAC Nametert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3=O)nc1)C(=O)C2
InChIInChI=1S/C35H41ClN4O6/c1-21(2)45-30-18-27-24(16-29(30)44-7)17-31(41)40(33(27)23-8-10-25(36)11-9-23)26-12-13-28(37-19-26)22(3)39-15-14-38(20-32(39)42)34(43)46-35(4,5)6/h8-13,16,18-19,21-22,33H,14-15,17,20H2,1-7H3/t22-,33+/m1/s1
InChIKeyZNPXQMNIILAOCS-NBLPZQPVSA-N
XLogP6.35
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate (CID 58437935) is tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3=O)nc1)C(=O)C2.
What is the InChIKey of tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is ZNPXQMNIILAOCS-NBLPZQPVSA-N. The full InChI is InChI=1S/C35H41ClN4O6/c1-21(2)45-30-18-27-24(16-29(30)44-7)17-31(41)40(33(27)23-8-10-25(36)11-9-23)26-12-13-28(37-19-26)22(3)39-15-14-38(20-32(39)42)34(43)46-35(4,5)6/h8-13,16,18-19,21-22,33H,14-15,17,20H2,1-7H3/t22-,33+/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 649.19 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58437935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).