(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

C27H24ClN5O4 — CID 171398952

About (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (PubChem CID 171398952) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

Molecular Properties

• Compound Name: (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
• PubChem CID: 171398952
• Molecular Formula: C27H24ClN5O4
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.15
• IUPAC Name: (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccnc3ccc(O[C@@H]4CCOC4)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21
• InChI: InChI=1S/C27H24ClN5O4/c1-35-26-16(28)3-2-4-18(26)30-25-21-23(15-11-19(15)31-27(21)34)33-24(25)14-7-9-29-17-5-6-20(32-22(14)17)37-13-8-10-36-12-13/h2-7,9,13,15,19,30,33H,8,10-12H2,1H3,(H,31,34)/t13-,15+,19-/m1/s1
• InChIKey: IZEKEXOBMWQSCX-FRIZHTMISA-N
• XLogP: 4.80
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?

The IUPAC name of (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (CID 171398952) is (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

What is the SMILES notation for (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?

The canonical SMILES for (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is COc1c(Cl)cccc1Nc1c(-c2ccnc3ccc(O[C@@H]4CCOC4)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21.

What is the InChIKey of (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?

The InChIKey is IZEKEXOBMWQSCX-FRIZHTMISA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-35-26-16(28)3-2-4-18(26)30-25-21-23(15-11-19(15)31-27(21)34)33-24(25)14-7-9-29-17-5-6-20(32-22(14)17)37-13-8-10-36-12-13/h2-7,9,13,15,19,30,33H,8,10-12H2,1H3,(H,31,34)/t13-,15+,19-/m1/s1.

What are the key properties of (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?

(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one has a molecular weight of 517.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is sourced from PubChem (CID 171398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).