tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H34N4O5 — CID 175232388

IUPACtert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)C(Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C27H34N4O5/c1-7-35-25(32)21(19-14-22-24(23(15-19)34-6)30(5)29-28-22)13-17-9-8-10-18-16-31(12-11-20(17)18)26(33)36-27(2,3)4/h8-10,14-15,21H,7,11-13,16H2,1-6H3
InChIKeyMDQWDCTWJPQNJG-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175232388) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175232388
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nametert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)C(Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C27H34N4O5/c1-7-35-25(32)21(19-14-22-24(23(15-19)34-6)30(5)29-28-22)13-17-9-8-10-18-16-31(12-11-20(17)18)26(33)36-27(2,3)4/h8-10,14-15,21H,7,11-13,16H2,1-6H3
InChIKeyMDQWDCTWJPQNJG-UHFFFAOYSA-N
XLogP4.16
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
(3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 171475979
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-[3-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
CID 163363772
ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 171475997
tert-butyl 5-[(2-methyl-4,5-dihydroimidazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142805062
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135264048
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028
tert-butyl 5-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146285364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175232388) is tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)C(Cc1cccc2c1CCN(C(=O)OC(C)(C)C)C2)c1cc(OC)c2c(c1)nnn2C.
What is the InChIKey of tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MDQWDCTWJPQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-7-35-25(32)21(19-14-22-24(23(15-19)34-6)30(5)29-28-22)13-17-9-8-10-18-16-31(12-11-20(17)18)26(33)36-27(2,3)4/h8-10,14-15,21H,7,11-13,16H2,1-6H3.
What are the key properties of tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175232388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).