(8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C35H31ClN4O5 — CID 16681959

About (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681959) has the molecular formula C35H31ClN4O5 and a molecular weight of 623.11 g/mol. Its IUPAC name is (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 16681959
• Molecular Formula: C35H31ClN4O5
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.20
• IUPAC Name: (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H31ClN4O5/c36-26-14-16-28(17-15-26)44-21-31(41)38-27-13-7-12-25(18-27)29-19-35(45-39-29)20-30(33(37)42)40(22-35)34(43)32(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-18,30,32H,19-22H2,(H2,37,42)(H,38,41)/t30-,35?/m1/s1
• InChIKey: GHAMIKUGMNHNGL-OSRRZMJMSA-N
• XLogP: 5.14
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681959) is (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is GHAMIKUGMNHNGL-OSRRZMJMSA-N. The full InChI is InChI=1S/C35H31ClN4O5/c36-26-14-16-28(17-15-26)44-21-31(41)38-27-13-7-12-25(18-27)29-19-35(45-39-29)20-30(33(37)42)40(22-35)34(43)32(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-18,30,32H,19-22H2,(H2,37,42)(H,38,41)/t30-,35?/m1/s1.

What are the key properties of (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 623.11 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).