tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H40ClN3O4 — CID 10280020

IUPACtert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H40ClN3O4/c1-19(2)32(20(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-22(30)9-11-23)18-21(25)14-16-33(26)28(35)37-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,31,34)
InChIKeyFQKFCSCEGXBUGR-UHFFFAOYSA-N
MW530.11 g/mol
LogP6.20
Rot. Bonds8

About tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10280020) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10280020
Molecular FormulaC29H40ClN3O4
Molecular Weight530.11 g/mol
Exact Mass529.27
IUPAC Nametert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H40ClN3O4/c1-19(2)32(20(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-22(30)9-11-23)18-21(25)14-16-33(26)28(35)37-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,31,34)
InChIKeyFQKFCSCEGXBUGR-UHFFFAOYSA-N
XLogP6.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10280020) is tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(CCNC(=O)C1c2ccc(Oc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FQKFCSCEGXBUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-19(2)32(20(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-22(30)9-11-23)18-21(25)14-16-33(26)28(35)37-29(5,6)7/h8-13,18-20,26H,14-17H2,1-7H3,(H,31,34).
What are the key properties of tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 530.11 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-chlorophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10280020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).