(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile

C40H37Cl2N7O4 — CID 167201473

About (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile

(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile (PubChem CID 167201473) has the molecular formula C40H37Cl2N7O4 and a molecular weight of 750.69 g/mol. Its IUPAC name is (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
• PubChem CID: 167201473
• Molecular Formula: C40H37Cl2N7O4
• Molecular Weight: 750.69 g/mol
• Exact Mass: 749.23
• IUPAC Name: (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
• SMILES: CCOC(O)CN[C@H]1CCc2c1cc1nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)oc1c2C#N
• InChI: InChI=1S/C40H37Cl2N7O4/c1-2-52-34(51)19-45-31-10-9-25-29(31)16-33-38(30(25)17-43)53-40(48-33)28-7-3-5-26(35(28)41)27-6-4-8-32(36(27)42)47-39-37-23(11-13-44-39)15-22(18-46-37)20-49-14-12-24(50)21-49/h3-8,11,13,15-16,18,24,31,34,45,50-51H,2,9-10,12,14,19-21H2,1H3,(H,44,47)/t24-,31+,34?/m1/s1
• InChIKey: MRZXJIJFLQAXLU-HLODFCALSA-N
• XLogP: 7.53
• TPSA: 152.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.69
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?

The IUPAC name of (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile (CID 167201473) is (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile.

What is the SMILES notation for (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?

The canonical SMILES for (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile is CCOC(O)CN[C@H]1CCc2c1cc1nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)oc1c2C#N.

What is the InChIKey of (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?

The InChIKey is MRZXJIJFLQAXLU-HLODFCALSA-N. The full InChI is InChI=1S/C40H37Cl2N7O4/c1-2-52-34(51)19-45-31-10-9-25-29(31)16-33-38(30(25)17-43)53-40(48-33)28-7-3-5-26(35(28)41)27-6-4-8-32(36(27)42)47-39-37-23(11-13-44-39)15-22(18-46-37)20-49-14-12-24(50)21-49/h3-8,11,13,15-16,18,24,31,34,45,50-51H,2,9-10,12,14,19-21H2,1H3,(H,44,47)/t24-,31+,34?/m1/s1.

What are the key properties of (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile?

(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile has a molecular weight of 750.69 g/mol, XLogP of 7.53, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile is sourced from PubChem (CID 167201473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).