ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C33H35ClN4O5 — CID 171475997

IUPACethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OCC3CC3)cc1Cl)C2
InChIInChI=1S/C33H35ClN4O5/c1-4-42-31(39)17-27(22-14-29-32(30(15-22)41-3)37(2)36-35-29)25-7-5-6-21-18-38(13-12-24(21)25)33(40)26-11-10-23(16-28(26)34)43-19-20-8-9-20/h5-7,10-11,14-16,20,27H,4,8-9,12-13,17-19H2,1-3H3/t27-/m1/s1
InChIKeyJTIAZYDJAACPRP-HHHXNRCGSA-N
MW603.12 g/mol
LogP5.70
Rot. Bonds10

About ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 171475997) has the molecular formula C33H35ClN4O5 and a molecular weight of 603.12 g/mol. Its IUPAC name is ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
PubChem CID171475997
Molecular FormulaC33H35ClN4O5
Molecular Weight603.12 g/mol
Exact Mass602.23
IUPAC Nameethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OCC3CC3)cc1Cl)C2
InChIInChI=1S/C33H35ClN4O5/c1-4-42-31(39)17-27(22-14-29-32(30(15-22)41-3)37(2)36-35-29)25-7-5-6-21-18-38(13-12-24(21)25)33(40)26-11-10-23(16-28(26)34)43-19-20-8-9-20/h5-7,10-11,14-16,20,27H,4,8-9,12-13,17-19H2,1-3H3/t27-/m1/s1
InChIKeyJTIAZYDJAACPRP-HHHXNRCGSA-N
XLogP5.70
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate 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

(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 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 122653296
tert-butyl 5-[3-ethoxy-2-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175232388
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135124013
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
CID 162464541
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946792
(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170319
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of 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) is ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)C[C@H](c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OCC3CC3)cc1Cl)C2.
What is the InChIKey of ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is JTIAZYDJAACPRP-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H35ClN4O5/c1-4-42-31(39)17-27(22-14-29-32(30(15-22)41-3)37(2)36-35-29)25-7-5-6-21-18-38(13-12-24(21)25)33(40)26-11-10-23(16-28(26)34)43-19-20-8-9-20/h5-7,10-11,14-16,20,27H,4,8-9,12-13,17-19H2,1-3H3/t27-/m1/s1.
What are the key properties of ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 603.12 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[2-[2-chloro-4-(cyclopropylmethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 171475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).