4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C28H32N4O5 — CID 156758782

About 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 156758782) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• PubChem CID: 156758782
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• SMILES: Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c(OCC4CC4)c4c3OCC4)cc2)nn1
• InChI: InChI=1S/C28H32N4O5/c1-32-14-24(30-31-32)19-6-4-17(5-7-19)12-20-13-22(28(34)29-23-9-10-35-16-25(23)33)27(37-15-18-2-3-18)21-8-11-36-26(20)21/h4-7,13-14,18,23,25,33H,2-3,8-12,15-16H2,1H3,(H,29,34)/t23-,25-/m0/s1
• InChIKey: BWNIOOJWZJXHKN-ZCYQVOJMSA-N
• XLogP: 2.68
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 156758782) is 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c(OCC4CC4)c4c3OCC4)cc2)nn1.

What is the InChIKey of 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is BWNIOOJWZJXHKN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-32-14-24(30-31-32)19-6-4-17(5-7-19)12-20-13-22(28(34)29-23-9-10-35-16-25(23)33)27(37-15-18-2-3-18)21-8-11-36-26(20)21/h4-7,13-14,18,23,25,33H,2-3,8-12,15-16H2,1H3,(H,29,34)/t23-,25-/m0/s1.

What are the key properties of 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 156758782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).