[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid

C24H23N3O3 — CID 122457727

IUPAC[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C24H23N3O3/c28-24(29)26-19-7-9-27(10-8-19)15-16-5-6-18-13-25-14-21(20(18)11-16)23-12-17-3-1-2-4-22(17)30-23/h1-6,11-14,19,26H,7-10,15H2,(H,28,29)
InChIKeyNAMVJHAVOJCBSU-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.88
Rot. Bonds4

About [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 122457727) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID122457727
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C24H23N3O3/c28-24(29)26-19-7-9-27(10-8-19)15-16-5-6-18-13-25-14-21(20(18)11-16)23-12-17-3-1-2-4-22(17)30-23/h1-6,11-14,19,26H,7-10,15H2,(H,28,29)
InChIKeyNAMVJHAVOJCBSU-UHFFFAOYSA-N
XLogP4.88
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
CID 122457801
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
CID 122495102
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 159289260
1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656
4-amino-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1-carboxamide
CID 122495279
4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
CID 18121067
N-[3-[6-[(4-aminopiperidin-1-yl)methyl]isoquinolin-4-yl]phenyl]acetamide
CID 122495432
N'-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]ethane-1,2-diamine
CID 122457476

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid (CID 122457727) is [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is NAMVJHAVOJCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-24(29)26-19-7-9-27(10-8-19)15-16-5-6-18-13-25-14-21(20(18)11-16)23-12-17-3-1-2-4-22(17)30-23/h1-6,11-14,19,26H,7-10,15H2,(H,28,29).
What are the key properties of [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 401.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).