N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H23N3O3 — CID 46554451

IUPACN-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C27H23N3O3/c31-26(29-23-14-12-22(13-15-23)28-21-9-2-1-3-10-21)24-17-19-7-4-5-8-20(19)18-30(24)27(32)25-11-6-16-33-25/h1-16,24,28H,17-18H2,(H,29,31)
InChIKeySKQQXIFTQFIEAO-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.23
Rot. Bonds5

About N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46554451) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID46554451
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C27H23N3O3/c31-26(29-23-14-12-22(13-15-23)28-21-9-2-1-3-10-21)24-17-19-7-4-5-8-20(19)18-30(24)27(32)25-11-6-16-33-25/h1-16,24,28H,17-18H2,(H,29,31)
InChIKeySKQQXIFTQFIEAO-UHFFFAOYSA-N
XLogP5.23
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654
N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41259919
2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55416137
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
2-(furan-2-carbonyl)-N-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55558767
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55700080
2-(furan-2-carbonyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55635389

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46554451) is N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(Nc2ccccc2)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SKQQXIFTQFIEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-26(29-23-14-12-22(13-15-23)28-21-9-2-1-3-10-21)24-17-19-7-4-5-8-20(19)18-30(24)27(32)25-11-6-16-33-25/h1-16,24,28H,17-18H2,(H,29,31).
What are the key properties of N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).