6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate

C67H86N6O6 — CID 157264276

IUPAC6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCNCC2)cc1
InChIInChI=1S/C36H47N3O4.C31H39N3O2/c1-5-6-25-41-32-16-17-33-29(27-32)18-19-39(30-10-8-7-9-11-30)34(33)28-12-14-31(15-13-28)42-26-24-37-20-22-38(23-21-37)35(40)43-36(2,3)4;1-2-3-22-35-29-13-14-30-26(24-29)15-18-34(27-7-5-4-6-8-27)31(30)25-9-11-28(12-10-25)36-23-21-33-19-16-32-17-20-33/h7-17,27,34H,5-6,18-26H2,1-4H3;4-14,24,31-32H,2-3,15-23H2,1H3
InChIKeyAXUXXCSAFVSMQH-UHFFFAOYSA-N
MW1071.46 g/mol
LogP12.25
Rot. Bonds20

About 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate

6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 157264276) has the molecular formula C67H86N6O6 and a molecular weight of 1071.46 g/mol. Its IUPAC name is 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID157264276
Molecular FormulaC67H86N6O6
Molecular Weight1071.46 g/mol
Exact Mass1070.66
IUPAC Name6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCNCC2)cc1
InChIInChI=1S/C36H47N3O4.C31H39N3O2/c1-5-6-25-41-32-16-17-33-29(27-32)18-19-39(30-10-8-7-9-11-30)34(33)28-12-14-31(15-13-28)42-26-24-37-20-22-38(23-21-37)35(40)43-36(2,3)4;1-2-3-22-35-29-13-14-30-26(24-29)15-18-34(27-7-5-4-6-8-27)31(30)25-9-11-28(12-10-25)36-23-21-33-19-16-32-17-20-33/h7-17,27,34H,5-6,18-26H2,1-4H3;4-14,24,31-32H,2-3,15-23H2,1H3
InChIKeyAXUXXCSAFVSMQH-UHFFFAOYSA-N
XLogP12.25
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.46
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598965
(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 71654409
6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-N-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]hexanamide
CID 134144864
6,7-Dimethoxy-1-[[4-[6-(4-phenylpiperazin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 90656310
Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-2-phenyl-1-(4-(2-(1-piperidinyl)ethoxy)phenyl)-
CID 3024627
benzyl (1R)-1-[[3-(aminomethyl)phenyl]carbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177664952
2-[[2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetyl]amino]acetamide
CID 9872933
N-benzyl-N-ethyl-2-[4-[[2-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethanamine
CID 12070131
1-Acetyl-4-(4-{[2-(4-fluorophenyl)-6-(phenylmethoxy)(1,2,3,4-tetrahydroisoquinolyl)]methyl}phenyl)piperazine
CID 18186383
tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 22960595
2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 23440770

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate (CID 157264276) is 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate is CCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.CCCCOc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCNCC2)cc1.
What is the InChIKey of 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is AXUXXCSAFVSMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4.C31H39N3O2/c1-5-6-25-41-32-16-17-33-29(27-32)18-19-39(30-10-8-7-9-11-30)34(33)28-12-14-31(15-13-28)42-26-24-37-20-22-38(23-21-37)35(40)43-36(2,3)4;1-2-3-22-35-29-13-14-30-26(24-29)15-18-34(27-7-5-4-6-8-27)31(30)25-9-11-28(12-10-25)36-23-21-33-19-16-32-17-20-33/h7-17,27,34H,5-6,18-26H2,1-4H3;4-14,24,31-32H,2-3,15-23H2,1H3.
What are the key properties of 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate?
6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 1071.46 g/mol, XLogP of 12.25, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[2-[4-(6-butoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 157264276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).