tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H37N3O3 — CID 69445767

IUPACtert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCc1cc(N2CCN(C)CC2)c2c(c1OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-8-17-15-20(25-13-11-24(5)12-14-25)19-16-26(22(27)29-23(2,3)4)10-9-18(19)21(17)28-6/h15H,7-14,16H2,1-6H3
InChIKeyRBJSVMKDOHXRHO-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69445767) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID69445767
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCc1cc(N2CCN(C)CC2)c2c(c1OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-8-17-15-20(25-13-11-24(5)12-14-25)19-16-26(22(27)29-23(2,3)4)10-9-18(19)21(17)28-6/h15H,7-14,16H2,1-6H3
InChIKeyRBJSVMKDOHXRHO-UHFFFAOYSA-N
XLogP3.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123611071
ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956458
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175232388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69445767) is tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCc1cc(N2CCN(C)CC2)c2c(c1OC)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RBJSVMKDOHXRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-7-8-17-15-20(25-13-11-24(5)12-14-25)19-16-26(22(27)29-23(2,3)4)10-9-18(19)21(17)28-6/h15H,7-14,16H2,1-6H3.
What are the key properties of tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).