N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C34H43N3O3 — CID 22888424

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-24(2)36(25(3)4)21-19-35-33(38)32-31-17-16-30(40-23-27-12-8-6-9-13-27)22-29(31)18-20-37(32)34(39)26(5)28-14-10-7-11-15-28/h6-17,22,24-26,32H,18-21,23H2,1-5H3,(H,35,38)
InChIKeyRJFXQJUFBZNFJI-UHFFFAOYSA-N
MW541.74 g/mol
LogP5.73
Rot. Bonds11

About N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 22888424) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID22888424
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-24(2)36(25(3)4)21-19-35-33(38)32-31-17-16-30(40-23-27-12-8-6-9-13-27)22-29(31)18-20-37(32)34(39)26(5)28-14-10-7-11-15-28/h6-17,22,24-26,32H,18-21,23H2,1-5H3,(H,35,38)
InChIKeyRJFXQJUFBZNFJI-UHFFFAOYSA-N
XLogP5.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-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 N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 22888424) is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is RJFXQJUFBZNFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-24(2)36(25(3)4)21-19-35-33(38)32-31-17-16-30(40-23-27-12-8-6-9-13-27)22-29(31)18-20-37(32)34(39)26(5)28-14-10-7-11-15-28/h6-17,22,24-26,32H,18-21,23H2,1-5H3,(H,35,38).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 22888424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).