(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide

C23H34ClN5O2 — CID 162702110

IUPAC(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide
SMILESCCO[C@@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C23H34ClN5O2/c1-2-31-20-13-28(23-26-11-16(24)12-27-23)8-7-19(20)15-9-17-5-6-18(10-15)29(17)21(22(25)30)14-3-4-14/h11-12,14-15,17-21H,2-10,13H2,1H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1
InChIKeyBRPNXXMTSGUEFR-ZCNKBOEUSA-N
MW448.01 g/mol
LogP2.87
Rot. Bonds7

About (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide

(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide (PubChem CID 162702110) has the molecular formula C23H34ClN5O2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide
PubChem CID162702110
Molecular FormulaC23H34ClN5O2
Molecular Weight448.01 g/mol
Exact Mass447.24
IUPAC Name(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide
SMILESCCO[C@@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C23H34ClN5O2/c1-2-31-20-13-28(23-26-11-16(24)12-27-23)8-7-19(20)15-9-17-5-6-18(10-15)29(17)21(22(25)30)14-3-4-14/h11-12,14-15,17-21H,2-10,13H2,1H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1
InChIKeyBRPNXXMTSGUEFR-ZCNKBOEUSA-N
XLogP2.87
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide?
The IUPAC name of (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide (CID 162702110) is (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide.
What is the SMILES notation for (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide?
The canonical SMILES for (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide is CCO[C@@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2[C@@H](C(N)=O)C1CC1.
What is the InChIKey of (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide?
The InChIKey is BRPNXXMTSGUEFR-ZCNKBOEUSA-N. The full InChI is InChI=1S/C23H34ClN5O2/c1-2-31-20-13-28(23-26-11-16(24)12-27-23)8-7-19(20)15-9-17-5-6-18(10-15)29(17)21(22(25)30)14-3-4-14/h11-12,14-15,17-21H,2-10,13H2,1H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide?
(2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide has a molecular weight of 448.01 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,5S)-3-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-ethoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 162702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).