(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C18H22N2O3 — CID 7377983

IUPAC(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccn2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C18H22N2O3/c1-11-15-13(21)8-18(2,3)9-14(15)23-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyODEZNJGUKVVBEJ-ZDUSSCGKSA-N
MW314.38 g/mol
LogP2.92
Rot. Bonds3

About (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide

(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 7377983) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID7377983
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccn2)oc2c1[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C18H22N2O3/c1-11-15-13(21)8-18(2,3)9-14(15)23-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyODEZNJGUKVVBEJ-ZDUSSCGKSA-N
XLogP2.92
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901482
(4Z)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835375
(4R)-4-hydroxy-N-(2-methoxyethyl)-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307692
(4R)-4-hydroxy-N,N,3,6,6-pentamethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307706
(4S)-N-(2,4-dimethoxyphenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307723
1,7,7-trimethyl-9-oxo-N-(pyridin-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886081
4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18835011
3-bromo-5-methyl-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 58458867
3,8-dimethyl-N,2-bis(pyridin-2-ylmethyl)-3,3a,4,5-tetrahydrofuro[2,3-g]indazole-7-carboxamide
CID 156517139
5-chloro-3-methyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40708349
4-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 110851934
N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18834996

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 7377983) is (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccccn2)oc2c1[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is ODEZNJGUKVVBEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-15-13(21)8-18(2,3)9-14(15)23-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,13,21H,8-10H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7377983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).