tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate

C43H58ClN5O7 — CID 67390923

IUPACtert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate
SMILESCOC(=O)CN(CCNCC(=O)OC(C)(C)C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C43H58ClN5O7/c1-28(2)55-37-23-35-31(21-36(37)53-7)22-39(50)49(42(35)30-11-13-32(44)14-12-30)38-18-17-34(24-46-38)47(6)26-29-9-15-33(16-10-29)48(27-41(52)54-8)20-19-45-25-40(51)56-43(3,4)5/h11-14,17-18,21,23-24,28-29,33,42,45H,9-10,15-16,19-20,22,25-27H2,1-8H3/t29?,33?,42-/m0/s1
InChIKeyONHGZHABWGQSNC-BNZBMUKASA-N
MW792.42 g/mol
LogP6.61
Rot. Bonds16

About tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate

tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate (PubChem CID 67390923) has the molecular formula C43H58ClN5O7 and a molecular weight of 792.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate
PubChem CID67390923
Molecular FormulaC43H58ClN5O7
Molecular Weight792.42 g/mol
Exact Mass791.40
IUPAC Nametert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate
SMILESCOC(=O)CN(CCNCC(=O)OC(C)(C)C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1
InChIInChI=1S/C43H58ClN5O7/c1-28(2)55-37-23-35-31(21-36(37)53-7)22-39(50)49(42(35)30-11-13-32(44)14-12-30)38-18-17-34(24-46-38)47(6)26-29-9-15-33(16-10-29)48(27-41(52)54-8)20-19-45-25-40(51)56-43(3,4)5/h11-14,17-18,21,23-24,28-29,33,42,45H,9-10,15-16,19-20,22,25-27H2,1-8H3/t29?,33?,42-/m0/s1
InChIKeyONHGZHABWGQSNC-BNZBMUKASA-N
XLogP6.61
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate (CID 67390923) is tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate is COC(=O)CN(CCNCC(=O)OC(C)(C)C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?
The InChIKey is ONHGZHABWGQSNC-BNZBMUKASA-N. The full InChI is InChI=1S/C43H58ClN5O7/c1-28(2)55-37-23-35-31(21-36(37)53-7)22-39(50)49(42(35)30-11-13-32(44)14-12-30)38-18-17-34(24-46-38)47(6)26-29-9-15-33(16-10-29)48(27-41(52)54-8)20-19-45-25-40(51)56-43(3,4)5/h11-14,17-18,21,23-24,28-29,33,42,45H,9-10,15-16,19-20,22,25-27H2,1-8H3/t29?,33?,42-/m0/s1.
What are the key properties of tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate?
tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate has a molecular weight of 792.42 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]ethylamino]acetate is sourced from PubChem (CID 67390923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).