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

C28H24N2O3 — CID 41114850

IUPAC(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C28H24N2O3/c31-27(29-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)24-18-22-14-7-8-15-23(22)19-30(24)28(32)25-16-9-17-33-25/h1-17,24,26H,18-19H2,(H,29,31)/t24-/m1/s1
InChIKeyJYWAETXBJOQTJO-XMMPIXPASA-N
MW436.51 g/mol
LogP4.75
Rot. Bonds5

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

(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41114850) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41114850
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C28H24N2O3/c31-27(29-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)24-18-22-14-7-8-15-23(22)19-30(24)28(32)25-16-9-17-33-25/h1-17,24,26H,18-19H2,(H,29,31)/t24-/m1/s1
InChIKeyJYWAETXBJOQTJO-XMMPIXPASA-N
XLogP4.75
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
N-(2-amino-1-cyclopropylethyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119616217
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55700080
2-(furan-2-carbonyl)-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154834635
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112763710
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41114850) is (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JYWAETXBJOQTJO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24N2O3/c31-27(29-26(20-10-3-1-4-11-20)21-12-5-2-6-13-21)24-18-22-14-7-8-15-23(22)19-30(24)28(32)25-16-9-17-33-25/h1-17,24,26H,18-19H2,(H,29,31)/t24-/m1/s1.
What are the key properties of (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41114850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).