tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

C70H96BrClN6O14 — CID 159846839

IUPACtert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
SMILESCOc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(-c3ccc(Cl)cc3)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12.COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C38H50ClN3O7.C32H46BrN3O7/c1-36(2,3)47-31(43)21-24-15-17-41(18-16-24)23-25-19-28-29(26-11-13-27(39)14-12-26)22-40-33(32(28)30(20-25)46-10)42(34(44)48-37(4,5)6)35(45)49-38(7,8)9;1-30(2,3)41-25(37)17-20-11-13-35(14-12-20)19-21-15-22-23(33)18-34-27(26(22)24(16-21)40-10)36(28(38)42-31(4,5)6)29(39)43-32(7,8)9/h11-14,19-20,22,24H,15-18,21,23H2,1-10H3;15-16,18,20H,11-14,17,19H2,1-10H3
InChIKeyNPKLTLZCPASXSC-UHFFFAOYSA-N
MW1360.92 g/mol
LogP16.81
Rot. Bonds13

About tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (PubChem CID 159846839) has the molecular formula C70H96BrClN6O14 and a molecular weight of 1360.92 g/mol. Its IUPAC name is tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
PubChem CID159846839
Molecular FormulaC70H96BrClN6O14
Molecular Weight1360.92 g/mol
Exact Mass1358.59
IUPAC Nametert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
SMILESCOc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(-c3ccc(Cl)cc3)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12.COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C38H50ClN3O7.C32H46BrN3O7/c1-36(2,3)47-31(43)21-24-15-17-41(18-16-24)23-25-19-28-29(26-11-13-27(39)14-12-26)22-40-33(32(28)30(20-25)46-10)42(34(44)48-37(4,5)6)35(45)49-38(7,8)9;1-30(2,3)41-25(37)17-20-11-13-35(14-12-20)19-21-15-22-23(33)18-34-27(26(22)24(16-21)40-10)36(28(38)42-31(4,5)6)29(39)43-32(7,8)9/h11-14,19-20,22,24H,15-18,21,23H2,1-10H3;15-16,18,20H,11-14,17,19H2,1-10H3
InChIKeyNPKLTLZCPASXSC-UHFFFAOYSA-N
XLogP16.81
TPSA215.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.92
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159846840
tert-butyl 2-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]acetate
CID 158514756
tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 159162977
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 157344527
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-phenylmethoxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146243608
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (CID 159846839) is tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(-c3ccc(Cl)cc3)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12.COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is NPKLTLZCPASXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN3O7.C32H46BrN3O7/c1-36(2,3)47-31(43)21-24-15-17-41(18-16-24)23-25-19-28-29(26-11-13-27(39)14-12-26)22-40-33(32(28)30(20-25)46-10)42(34(44)48-37(4,5)6)35(45)49-38(7,8)9;1-30(2,3)41-25(37)17-20-11-13-35(14-12-20)19-21-15-22-23(33)18-34-27(26(22)24(16-21)40-10)36(28(38)42-31(4,5)6)29(39)43-32(7,8)9/h11-14,19-20,22,24H,15-18,21,23H2,1-10H3;15-16,18,20H,11-14,17,19H2,1-10H3.
What are the key properties of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 1360.92 g/mol, XLogP of 16.81, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-chlorophenyl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 159846839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).