2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide

C42H45N3O4 — CID 68691878

About 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide

2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide (PubChem CID 68691878) has the molecular formula C42H45N3O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide
• PubChem CID: 68691878
• Molecular Formula: C42H45N3O4
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.34
• IUPAC Name: 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide
• SMILES: CCOc1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c2ccccc2n1
• InChI: InChI=1S/C42H45N3O4/c1-3-28-19-20-40-33(23-28)37(26-42(49-40)21-12-22-42)43-27-38(46)36(24-29-13-6-5-7-14-29)45-41(47)32-25-35(44-34-17-10-8-15-30(32)34)31-16-9-11-18-39(31)48-4-2/h5-11,13-20,23,25,36-38,43,46H,3-4,12,21-22,24,26-27H2,1-2H3,(H,45,47)/t36-,37-,38-/m0/s1
• InChIKey: GTOFDAAWMGLUBU-QXUSSCGESA-N
• XLogP: 7.60
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide (CID 68691878) is 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide is CCOc1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c2ccccc2n1.

What is the InChIKey of 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide?

The InChIKey is GTOFDAAWMGLUBU-QXUSSCGESA-N. The full InChI is InChI=1S/C42H45N3O4/c1-3-28-19-20-40-33(23-28)37(26-42(49-40)21-12-22-42)43-27-38(46)36(24-29-13-6-5-7-14-29)45-41(47)32-25-35(44-34-17-10-8-15-30(32)34)31-16-9-11-18-39(31)48-4-2/h5-11,13-20,23,25,36-38,43,46H,3-4,12,21-22,24,26-27H2,1-2H3,(H,45,47)/t36-,37-,38-/m0/s1.

What are the key properties of 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide?

2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 68691878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).