2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C52H48N10O6 — CID 163279963

About 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163279963) has the molecular formula C52H48N10O6 and a molecular weight of 909.02 g/mol. Its IUPAC name is 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163279963
• Molecular Formula: C52H48N10O6
• Molecular Weight: 909.02 g/mol
• Exact Mass: 908.38
• IUPAC Name: 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: O=C1NCCc2[nH]c(-c3ccncc3OCC3CCC(c4ccnc5c(Nc6c(-c7ccncc7OC[C@H]7CCCO7)[nH]c7c6C(=O)NCC7)cccc45)O3)c(Nc3cccc4cccnc34)c21
• InChI: InChI=1S/C52H48N10O6/c63-51-43-36(16-22-57-51)59-47(49(43)61-38-9-1-5-29-6-3-18-55-45(29)38)35-14-20-54-26-42(35)67-28-31-11-12-40(68-31)32-15-21-56-46-33(32)8-2-10-39(46)62-50-44-37(17-23-58-52(44)64)60-48(50)34-13-19-53-25-41(34)66-27-30-7-4-24-65-30/h1-3,5-6,8-10,13-15,18-21,25-26,30-31,40,59-62H,4,7,11-12,16-17,22-24,27-28H2,(H,57,63)(H,58,64)/t30-,31?,40?/m1/s1
• InChIKey: RAWBSGOGHUDBIA-XWMAADBISA-N
• XLogP: 8.48
• TPSA: 202.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.02
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163279963) is 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccncc3OCC3CCC(c4ccnc5c(Nc6c(-c7ccncc7OC[C@H]7CCCO7)[nH]c7c6C(=O)NCC7)cccc45)O3)c(Nc3cccc4cccnc34)c21.

What is the InChIKey of 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is RAWBSGOGHUDBIA-XWMAADBISA-N. The full InChI is InChI=1S/C52H48N10O6/c63-51-43-36(16-22-57-51)59-47(49(43)61-38-9-1-5-29-6-3-18-55-45(29)38)35-14-20-54-26-42(35)67-28-31-11-12-40(68-31)32-15-21-56-46-33(32)8-2-10-39(46)62-50-44-37(17-23-58-52(44)64)60-48(50)34-13-19-53-25-41(34)66-27-30-7-4-24-65-30/h1-3,5-6,8-10,13-15,18-21,25-26,30-31,40,59-62H,4,7,11-12,16-17,22-24,27-28H2,(H,57,63)(H,58,64)/t30-,31?,40?/m1/s1.

What are the key properties of 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 909.02 g/mol, XLogP of 8.48, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[8-[[4-oxo-2-[3-[[(2R)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]quinolin-4-yl]oxolan-2-yl]methoxy]-4-pyridinyl]-3-(quinolin-8-ylamino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163279963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).