About 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (PubChem CID 68621837) has the molecular formula C27H29ClN6O2
and a molecular weight of 505.02 g/mol. Its IUPAC name is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one |
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| PubChem CID | 68621837 |
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| Molecular Formula | C27H29ClN6O2 |
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| Molecular Weight | 505.02 g/mol |
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| Exact Mass | 504.20 |
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| IUPAC Name | 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one |
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| SMILES | O=c1[nH]c2cc(Cl)ccc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccc(N3CCOCC3)cc2[nH]1 |
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| InChI | InChI=1S/C27H29ClN6O2/c28-17-1-3-19-21(13-17)32-27(35)24(25(19)29-23-15-33-7-5-16(23)6-8-33)26-30-20-4-2-18(14-22(20)31-26)34-9-11-36-12-10-34/h1-4,13-14,16,23H,5-12,15H2,(H,30,31)(H2,29,32,35)/t23-/m1/s1 |
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| InChIKey | ZDGYIJJONPQNIH-HSZRJFAPSA-N |
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| XLogP | 4.07 |
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| TPSA | 89.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.02 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (CID 68621837) is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)ccc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccc(N3CCOCC3)cc2[nH]1.
What is the InChIKey of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The InChIKey is ZDGYIJJONPQNIH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c28-17-1-3-19-21(13-17)32-27(35)24(25(19)29-23-15-33-7-5-16(23)6-8-33)26-30-20-4-2-18(14-22(20)31-26)34-9-11-36-12-10-34/h1-4,13-14,16,23H,5-12,15H2,(H,30,31)(H2,29,32,35)/t23-/m1/s1.
What are the key properties of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one has a molecular weight of 505.02 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-7-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is sourced from PubChem (CID 68621837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).