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

C34H41N3O4 — CID 10209618

IUPAC2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)c1ccccc1C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C34H41N3O4/c1-23(2)36(24(3)4)20-18-35-33(39)32-30-16-15-28(41-22-26-11-7-6-8-12-26)21-27(30)17-19-37(32)34(40)31-14-10-9-13-29(31)25(5)38/h6-16,21,23-24,32H,17-20,22H2,1-5H3,(H,35,39)
InChIKeyOMADLRZDINRQSY-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.44
Rot. Bonds11

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

2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 10209618) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID10209618
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)c1ccccc1C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C34H41N3O4/c1-23(2)36(24(3)4)20-18-35-33(39)32-30-16-15-28(41-22-26-11-7-6-8-12-26)21-27(30)17-19-37(32)34(40)31-14-10-9-13-29(31)25(5)38/h6-16,21,23-24,32H,17-20,22H2,1-5H3,(H,35,39)
InChIKeyOMADLRZDINRQSY-UHFFFAOYSA-N
XLogP5.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 10209618) is 2-(2-acetylbenzoyl)-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-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)c1ccccc1C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is OMADLRZDINRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-23(2)36(24(3)4)20-18-35-33(39)32-30-16-15-28(41-22-26-11-7-6-8-12-26)21-27(30)17-19-37(32)34(40)31-14-10-9-13-29(31)25(5)38/h6-16,21,23-24,32H,17-20,22H2,1-5H3,(H,35,39).
What are the key properties of 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylbenzoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 10209618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).