5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide

C42H46N4O5 — CID 135265013

IUPAC5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C(=O)CN(C)C)C2
InChIInChI=1S/C42H46N4O5/c1-6-43-42(48)40-39(32-17-18-33-24-46(20-19-31(33)21-32)38(47)25-45(4)5)41(51-44-40)35-22-34(28(2)3)36(49-26-29-13-9-7-10-14-29)23-37(35)50-27-30-15-11-8-12-16-30/h7-18,21-23,28H,6,19-20,24-27H2,1-5H3,(H,43,48)
InChIKeyNIQIUGLUUOSBHO-UHFFFAOYSA-N
MW686.85 g/mol
LogP7.49
Rot. Bonds13

About 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135265013) has the molecular formula C42H46N4O5 and a molecular weight of 686.85 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135265013
Molecular FormulaC42H46N4O5
Molecular Weight686.85 g/mol
Exact Mass686.35
IUPAC Name5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C(=O)CN(C)C)C2
InChIInChI=1S/C42H46N4O5/c1-6-43-42(48)40-39(32-17-18-33-24-46(20-19-31(33)21-32)38(47)25-45(4)5)41(51-44-40)35-22-34(28(2)3)36(49-26-29-13-9-7-10-14-29)23-37(35)50-27-30-15-11-8-12-16-30/h7-18,21-23,28H,6,19-20,24-27H2,1-5H3,(H,43,48)
InChIKeyNIQIUGLUUOSBHO-UHFFFAOYSA-N
XLogP7.49
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide (CID 135265013) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C(=O)CN(C)C)C2.
What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is NIQIUGLUUOSBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O5/c1-6-43-42(48)40-39(32-17-18-33-24-46(20-19-31(33)21-32)38(47)25-45(4)5)41(51-44-40)35-22-34(28(2)3)36(49-26-29-13-9-7-10-14-29)23-37(35)50-27-30-15-11-8-12-16-30/h7-18,21-23,28H,6,19-20,24-27H2,1-5H3,(H,43,48).
What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide?
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 686.85 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135265013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).