11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one

C30H41FN6O3 — CID 176549688

IUPAC11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one
SMILESCOc1cc(CN(CC2CN3C(C)COC4CC(F)CC(C2=O)C43)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C30H41FN6O3/c1-19-18-40-26-12-22(31)11-25-29(26)37(19)16-21(30(25)38)15-36(14-20-7-8-33-28(10-20)39-2)24-4-3-9-35(17-24)23-5-6-27(32)34-13-23/h5-8,10,13,19,21-22,24-26,29H,3-4,9,11-12,14-18H2,1-2H3,(H2,32,34)/t19?,21?,22?,24-,25?,26?,29?/m0/s1
InChIKeyXSNBHGZOWNTIRP-BGVSQHHXSA-N
MW552.70 g/mol
LogP2.94
Rot. Bonds7

About 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one

11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one (PubChem CID 176549688) has the molecular formula C30H41FN6O3 and a molecular weight of 552.70 g/mol. Its IUPAC name is 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one.

Molecular Properties

Compound Name11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one
PubChem CID176549688
Molecular FormulaC30H41FN6O3
Molecular Weight552.70 g/mol
Exact Mass552.32
IUPAC Name11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one
SMILESCOc1cc(CN(CC2CN3C(C)COC4CC(F)CC(C2=O)C43)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C30H41FN6O3/c1-19-18-40-26-12-22(31)11-25-29(26)37(19)16-21(30(25)38)15-36(14-20-7-8-33-28(10-20)39-2)24-4-3-9-35(17-24)23-5-6-27(32)34-13-23/h5-8,10,13,19,21-22,24-26,29H,3-4,9,11-12,14-18H2,1-2H3,(H2,32,34)/t19?,21?,22?,24-,25?,26?,29?/m0/s1
InChIKeyXSNBHGZOWNTIRP-BGVSQHHXSA-N
XLogP2.94
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one?
The IUPAC name of 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one (CID 176549688) is 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one.
What is the SMILES notation for 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one?
The canonical SMILES for 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one is COc1cc(CN(CC2CN3C(C)COC4CC(F)CC(C2=O)C43)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1.
What is the InChIKey of 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one?
The InChIKey is XSNBHGZOWNTIRP-BGVSQHHXSA-N. The full InChI is InChI=1S/C30H41FN6O3/c1-19-18-40-26-12-22(31)11-25-29(26)37(19)16-21(30(25)38)15-36(14-20-7-8-33-28(10-20)39-2)24-4-3-9-35(17-24)23-5-6-27(32)34-13-23/h5-8,10,13,19,21-22,24-26,29H,3-4,9,11-12,14-18H2,1-2H3,(H2,32,34)/t19?,21?,22?,24-,25?,26?,29?/m0/s1.
What are the key properties of 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one?
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one has a molecular weight of 552.70 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one is sourced from PubChem (CID 176549688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).