(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H24N4O2 — CID 155900038

IUPAC(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1
InChIInChI=1S/C16H24N4O2/c1-10(2)5-17-15(21)13-4-12-8-20(9-14(13)22-12)16-18-6-11(3)7-19-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,17,21)/t12-,13+,14-/m1/s1
InChIKeyPOUWPRBCEAEFEV-HZSPNIEDSA-N
MW304.39 g/mol
LogP1.15
Rot. Bonds4

About (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155900038) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155900038
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1
InChIInChI=1S/C16H24N4O2/c1-10(2)5-17-15(21)13-4-12-8-20(9-14(13)22-12)16-18-6-11(3)7-19-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,17,21)/t12-,13+,14-/m1/s1
InChIKeyPOUWPRBCEAEFEV-HZSPNIEDSA-N
XLogP1.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155900038) is (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is Cc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1.
What is the InChIKey of (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is POUWPRBCEAEFEV-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10(2)5-17-15(21)13-4-12-8-20(9-14(13)22-12)16-18-6-11(3)7-19-16/h6-7,10,12-14H,4-5,8-9H2,1-3H3,(H,17,21)/t12-,13+,14-/m1/s1.
What are the key properties of (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-(2-methylpropyl)-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155900038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).