3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one

C24H31N5O3 — CID 172663081

IUPAC3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2ccc(C)c(C(=O)N3C[C@H]4[C@@H](CN(C)C)[C@@H]5CC[C@@]4(C3)O5)c2=O)cn1
InChIInChI=1S/C24H31N5O3/c1-15-6-8-28(11-17-10-25-16(2)9-26-17)22(30)21(15)23(31)29-13-19-18(12-27(3)4)20-5-7-24(19,14-29)32-20/h6,8-10,18-20H,5,7,11-14H2,1-4H3/t18-,19+,20+,24+/m1/s1
InChIKeyOIPRVHFQHFMNRZ-XUJKJYMVSA-N
MW437.54 g/mol
LogP1.48
Rot. Bonds5

About 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one

3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one (PubChem CID 172663081) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
PubChem CID172663081
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2ccc(C)c(C(=O)N3C[C@H]4[C@@H](CN(C)C)[C@@H]5CC[C@@]4(C3)O5)c2=O)cn1
InChIInChI=1S/C24H31N5O3/c1-15-6-8-28(11-17-10-25-16(2)9-26-17)22(30)21(15)23(31)29-13-19-18(12-27(3)4)20-5-7-24(19,14-29)32-20/h6,8-10,18-20H,5,7,11-14H2,1-4H3/t18-,19+,20+,24+/m1/s1
InChIKeyOIPRVHFQHFMNRZ-XUJKJYMVSA-N
XLogP1.48
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The IUPAC name of 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one (CID 172663081) is 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one is Cc1cnc(Cn2ccc(C)c(C(=O)N3C[C@H]4[C@@H](CN(C)C)[C@@H]5CC[C@@]4(C3)O5)c2=O)cn1.
What is the InChIKey of 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The InChIKey is OIPRVHFQHFMNRZ-XUJKJYMVSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15-6-8-28(11-17-10-25-16(2)9-26-17)22(30)21(15)23(31)29-13-19-18(12-27(3)4)20-5-7-24(19,14-29)32-20/h6,8-10,18-20H,5,7,11-14H2,1-4H3/t18-,19+,20+,24+/m1/s1.
What are the key properties of 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one has a molecular weight of 437.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one is sourced from PubChem (CID 172663081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).