[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate

C27H29N3O5 — CID 166852528

IUPAC[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate
SMILESCc1c(C(O)CN(C)Cc2ccc(-c3ccc(OC=O)c(N(C)C)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C27H29N3O5/c1-17-20(7-8-21-22(17)15-34-27(21)33)25(32)14-30(4)13-18-5-9-23(28-12-18)19-6-10-26(35-16-31)24(11-19)29(2)3/h5-12,16,25,32H,13-15H2,1-4H3
InChIKeyNOZIKFDWBCZZIM-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.49
Rot. Bonds9

About [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate

[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate (PubChem CID 166852528) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate.

Molecular Properties

Compound Name[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate
PubChem CID166852528
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate
SMILESCc1c(C(O)CN(C)Cc2ccc(-c3ccc(OC=O)c(N(C)C)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C27H29N3O5/c1-17-20(7-8-21-22(17)15-34-27(21)33)25(32)14-30(4)13-18-5-9-23(28-12-18)19-6-10-26(35-16-31)24(11-19)29(2)3/h5-12,16,25,32H,13-15H2,1-4H3
InChIKeyNOZIKFDWBCZZIM-UHFFFAOYSA-N
XLogP3.49
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]phenyl] formate
CID 134531193
1-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]indole-4-carbonitrile
CID 139388294
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
CID 137351025
5-[1-hydroxy-2-[[6-(5-methyltetrazol-2-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 139388317
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[5-[[[(2S)-2-hydroxy-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]-3-methyl-1,3-benzoxazol-2-one
CID 155883754
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
CID 134523730
[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523695
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate?
The IUPAC name of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate (CID 166852528) is [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate.
What is the SMILES notation for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate?
The canonical SMILES for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate is Cc1c(C(O)CN(C)Cc2ccc(-c3ccc(OC=O)c(N(C)C)c3)nc2)ccc2c1COC2=O.
What is the InChIKey of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate?
The InChIKey is NOZIKFDWBCZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-17-20(7-8-21-22(17)15-34-27(21)33)25(32)14-30(4)13-18-5-9-23(28-12-18)19-6-10-26(35-16-31)24(11-19)29(2)3/h5-12,16,25,32H,13-15H2,1-4H3.
What are the key properties of [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate?
[2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate has a molecular weight of 475.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-pyridinyl]phenyl] formate is sourced from PubChem (CID 166852528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).