(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C19H29ClN4O4S — CID 155246026

IUPAC(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1
InChIKeyQCSWDWJUAVLPMF-VFSICIBPSA-N
MW444.99 g/mol
LogP2.47
Rot. Bonds6

About (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155246026) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155246026
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Name(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1
InChIKeyQCSWDWJUAVLPMF-VFSICIBPSA-N
XLogP2.47
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 155246026) is (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is QCSWDWJUAVLPMF-VFSICIBPSA-N. The full InChI is InChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1.
What are the key properties of (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 444.99 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155246026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).