3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one

C31H34N6O5 — CID 169152748

About 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one

3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one (PubChem CID 169152748) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
• PubChem CID: 169152748
• Molecular Formula: C31H34N6O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
• SMILES: COc1cc(CN(Cc2cn3c4c(c5c(cc4c2=O)OCO5)OCC3C)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
• InChI: InChI=1S/C31H34N6O5/c1-19-17-40-31-28-24(11-25-30(31)42-18-41-25)29(38)21(15-37(19)28)14-36(13-20-7-8-33-27(10-20)39-2)23-4-3-9-35(16-23)22-5-6-26(32)34-12-22/h5-8,10-12,15,19,23H,3-4,9,13-14,16-18H2,1-2H3,(H2,32,34)/t19?,23-/m0/s1
• InChIKey: IOJGGZHHQOKBGO-BVHINDKJSA-N
• XLogP: 3.74
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
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]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one?

The IUPAC name of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one (CID 169152748) is 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one.

What is the SMILES notation for 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one?

The canonical SMILES for 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one is COc1cc(CN(Cc2cn3c4c(c5c(cc4c2=O)OCO5)OCC3C)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1.

What is the InChIKey of 3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one?

The InChIKey is IOJGGZHHQOKBGO-BVHINDKJSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-19-17-40-31-28-24(11-25-30(31)42-18-41-25)29(38)21(15-37(19)28)14-36(13-20-7-8-33-27(10-20)39-2)23-4-3-9-35(16-23)22-5-6-26(32)34-12-22/h5-8,10-12,15,19,23H,3-4,9,13-14,16-18H2,1-2H3,(H2,32,34)/t19?,23-/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]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one?

3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one has a molecular weight of 570.65 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 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]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one is sourced from PubChem (CID 169152748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).