(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C22H24N2O4 — CID 138533987

IUPAC(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-13-8-18(13)24-20(26)14-9-16(21(27)23-2)19-17(10-14)22(11-25,12-28-19)15-6-4-3-5-7-15/h3-7,9-10,13,18,25H,8,11-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-,22-/m0/s1
InChIKeyMSRDJCQUIJFQKQ-VNMLXUOPSA-N
MW380.44 g/mol
LogP1.86
Rot. Bonds5

About (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533987) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID138533987
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-13-8-18(13)24-20(26)14-9-16(21(27)23-2)19-17(10-14)22(11-25,12-28-19)15-6-4-3-5-7-15/h3-7,9-10,13,18,25H,8,11-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-,22-/m0/s1
InChIKeyMSRDJCQUIJFQKQ-VNMLXUOPSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 138533987) is (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is MSRDJCQUIJFQKQ-VNMLXUOPSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13-8-18(13)24-20(26)14-9-16(21(27)23-2)19-17(10-14)22(11-25,12-28-19)15-6-4-3-5-7-15/h3-7,9-10,13,18,25H,8,11-12H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-,22-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 380.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).