(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C29H33N3O2 — CID 44757691

IUPAC(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NCCCN(C)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H33N3O2/c1-21(2)32-27(22-13-6-4-7-14-22)26(24-17-10-11-18-25(24)29(32)34)28(33)30-19-12-20-31(3)23-15-8-5-9-16-23/h4-11,13-18,21,26-27H,12,19-20H2,1-3H3,(H,30,33)/t26-,27+/m1/s1
InChIKeyMRIDMYHRWCMLBF-SXOMAYOGSA-N
MW455.60 g/mol
LogP5.02
Rot. Bonds8

About (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 44757691) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID44757691
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NCCCN(C)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H33N3O2/c1-21(2)32-27(22-13-6-4-7-14-22)26(24-17-10-11-18-25(24)29(32)34)28(33)30-19-12-20-31(3)23-15-8-5-9-16-23/h4-11,13-18,21,26-27H,12,19-20H2,1-3H3,(H,30,33)/t26-,27+/m1/s1
InChIKeyMRIDMYHRWCMLBF-SXOMAYOGSA-N
XLogP5.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 44757691) is (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NCCCN(C)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MRIDMYHRWCMLBF-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21(2)32-27(22-13-6-4-7-14-22)26(24-17-10-11-18-25(24)29(32)34)28(33)30-19-12-20-31(3)23-15-8-5-9-16-23/h4-11,13-18,21,26-27H,12,19-20H2,1-3H3,(H,30,33)/t26-,27+/m1/s1.
What are the key properties of (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[3-(N-methylanilino)propyl]-1-oxo-3-phenyl-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 44757691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).