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

C17H26N4O2 — CID 97415738

IUPAC(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1
InChIInChI=1S/C17H26N4O2/c1-4-12-7-19-17(20-8-12)21-9-13-5-14(15(10-21)23-13)16(22)18-6-11(2)3/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15-/m1/s1
InChIKeyMMVHBYBBDBISRB-QLFBSQMISA-N
MW318.42 g/mol
LogP1.40
Rot. Bonds5

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

(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 97415738) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID97415738
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1
InChIInChI=1S/C17H26N4O2/c1-4-12-7-19-17(20-8-12)21-9-13-5-14(15(10-21)23-13)16(22)18-6-11(2)3/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15-/m1/s1
InChIKeyMMVHBYBBDBISRB-QLFBSQMISA-N
XLogP1.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 97415738) is (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCc1cnc(N2C[C@H]3C[C@H](C(=O)NCC(C)C)[C@@H](C2)O3)nc1.
What is the InChIKey of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is MMVHBYBBDBISRB-QLFBSQMISA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-12-7-19-17(20-8-12)21-9-13-5-14(15(10-21)23-13)16(22)18-6-11(2)3/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15-/m1/s1.
What are the key properties of (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 97415738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).