1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one

C23H31N5O3 — CID 176503033

IUPAC1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCc1cccc(CN2C[C@@H]3[C@H](CO)[C@H]4CN(C(=O)CCCn5cccn5)C[C@]3(C2)O4)n1
InChIInChI=1S/C23H31N5O3/c1-17-5-2-6-18(25-17)11-26-12-20-19(14-29)21-13-27(16-23(20,15-26)31-21)22(30)7-3-9-28-10-4-8-24-28/h2,4-6,8,10,19-21,29H,3,7,9,11-16H2,1H3/t19-,20+,21+,23-/m0/s1
InChIKeyOMHFQMDMMRBAON-GNXKAVGDSA-N
MW425.53 g/mol
LogP1.09
Rot. Bonds7

About 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one

1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 176503033) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID176503033
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCc1cccc(CN2C[C@@H]3[C@H](CO)[C@H]4CN(C(=O)CCCn5cccn5)C[C@]3(C2)O4)n1
InChIInChI=1S/C23H31N5O3/c1-17-5-2-6-18(25-17)11-26-12-20-19(14-29)21-13-27(16-23(20,15-26)31-21)22(30)7-3-9-28-10-4-8-24-28/h2,4-6,8,10,19-21,29H,3,7,9,11-16H2,1H3/t19-,20+,21+,23-/m0/s1
InChIKeyOMHFQMDMMRBAON-GNXKAVGDSA-N
XLogP1.09
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one (CID 176503033) is 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one is Cc1cccc(CN2C[C@@H]3[C@H](CO)[C@H]4CN(C(=O)CCCn5cccn5)C[C@]3(C2)O4)n1.
What is the InChIKey of 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is OMHFQMDMMRBAON-GNXKAVGDSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17-5-2-6-18(25-17)11-26-12-20-19(14-29)21-13-27(16-23(20,15-26)31-21)22(30)7-3-9-28-10-4-8-24-28/h2,4-6,8,10,19-21,29H,3,7,9,11-16H2,1H3/t19-,20+,21+,23-/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 425.53 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 176503033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).