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

C35H44N4O4 — CID 22888379

IUPAC2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)NC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C35H44N4O4/c1-24(2)38(25(3)4)21-19-36-34(41)33-31-17-16-30(43-23-27-12-8-6-9-13-27)22-29(31)18-20-39(33)35(42)32(37-26(5)40)28-14-10-7-11-15-28/h6-17,22,24-25,32-33H,18-21,23H2,1-5H3,(H,36,41)(H,37,40)
InChIKeyPTGRSBSVVVIGNU-UHFFFAOYSA-N
MW584.76 g/mol
LogP4.80
Rot. Bonds12

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

2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 22888379) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID22888379
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)NC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C35H44N4O4/c1-24(2)38(25(3)4)21-19-36-34(41)33-31-17-16-30(43-23-27-12-8-6-9-13-27)22-29(31)18-20-39(33)35(42)32(37-26(5)40)28-14-10-7-11-15-28/h6-17,22,24-25,32-33H,18-21,23H2,1-5H3,(H,36,41)(H,37,40)
InChIKeyPTGRSBSVVVIGNU-UHFFFAOYSA-N
XLogP4.80
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 22888379) is 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)NC(C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is PTGRSBSVVVIGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-24(2)38(25(3)4)21-19-36-34(41)33-31-17-16-30(43-23-27-12-8-6-9-13-27)22-29(31)18-20-39(33)35(42)32(37-26(5)40)28-14-10-7-11-15-28/h6-17,22,24-25,32-33H,18-21,23H2,1-5H3,(H,36,41)(H,37,40).
What are the key properties of 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-2-phenylacetyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 22888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).