3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride

C36H46ClFN8O3 — CID 175930353

About 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride

3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride (PubChem CID 175930353) has the molecular formula C36H46ClFN8O3 and a molecular weight of 693.27 g/mol. Its IUPAC name is 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride
• PubChem CID: 175930353
• Molecular Formula: C36H46ClFN8O3
• Molecular Weight: 693.27 g/mol
• Exact Mass: 692.34
• IUPAC Name: 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride
• SMILES: CNC1CCCN(c2c(F)cc3c(=O)ccn4c3c2OC(CN(Cc2ccnc(OC)c2)[C@H]2CCCN(c3ccc(N)nc3)C2)C4C)C1.Cl
• InChI: InChI=1S/C36H45FN8O3.ClH/c1-23-31(48-36-34-28(30(46)11-15-45(23)34)17-29(37)35(36)43-14-4-6-25(20-43)39-2)22-44(19-24-10-12-40-33(16-24)47-3)27-7-5-13-42(21-27)26-8-9-32(38)41-18-26;/h8-12,15-18,23,25,27,31,39H,4-7,13-14,19-22H2,1-3H3,(H2,38,41);1H/t23?,25?,27-,31?;/m0./s1
• InChIKey: MMWAKLNDFQRCKJ-ZELXISAZSA-N
• XLogP: 4.62
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.27
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride?

The IUPAC name of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride (CID 175930353) is 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride.

What is the SMILES notation for 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride?

The canonical SMILES for 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride is CNC1CCCN(c2c(F)cc3c(=O)ccn4c3c2OC(CN(Cc2ccnc(OC)c2)[C@H]2CCCN(c3ccc(N)nc3)C2)C4C)C1.Cl.

What is the InChIKey of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride?

The InChIKey is MMWAKLNDFQRCKJ-ZELXISAZSA-N. The full InChI is InChI=1S/C36H45FN8O3.ClH/c1-23-31(48-36-34-28(30(46)11-15-45(23)34)17-29(37)35(36)43-14-4-6-25(20-43)39-2)22-44(19-24-10-12-40-33(16-24)47-3)27-7-5-13-42(21-27)26-8-9-32(38)41-18-26;/h8-12,15-18,23,25,27,31,39H,4-7,13-14,19-22H2,1-3H3,(H2,38,41);1H/t23?,25?,27-,31?;/m0./s1.

What are the key properties of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride?

3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride has a molecular weight of 693.27 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride is sourced from PubChem (CID 175930353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).