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

C22H18N4O3 — CID 2487645

IUPAC(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C22H18N4O3/c27-20(25-22-23-16-8-3-4-9-17(16)24-22)18-12-14-6-1-2-7-15(14)13-26(18)21(28)19-10-5-11-29-19/h1-11,18H,12-13H2,(H2,23,24,25,27)/t18-/m1/s1
InChIKeyDUULYYNFNLTXDV-GOSISDBHSA-N
MW386.41 g/mol
LogP3.36
Rot. Bonds3

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

(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2487645) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2487645
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C22H18N4O3/c27-20(25-22-23-16-8-3-4-9-17(16)24-22)18-12-14-6-1-2-7-15(14)13-26(18)21(28)19-10-5-11-29-19/h1-11,18H,12-13H2,(H2,23,24,25,27)/t18-/m1/s1
InChIKeyDUULYYNFNLTXDV-GOSISDBHSA-N
XLogP3.36
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
(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-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760830
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
(3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2523318
N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4875284
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-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2487645) is (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1nc2ccccc2[nH]1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DUULYYNFNLTXDV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-20(25-22-23-16-8-3-4-9-17(16)24-22)18-12-14-6-1-2-7-15(14)13-26(18)21(28)19-10-5-11-29-19/h1-11,18H,12-13H2,(H2,23,24,25,27)/t18-/m1/s1.
What are the key properties of (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2487645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).