(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C22H35N3O3 — CID 92593329

IUPAC(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@]2(O)CC[C@H]3CN(CC4CCCCC4)C[C@H]32)c(OCC)n1
InChIInChI=1S/C22H35N3O3/c1-3-27-20-18(12-23-21(24-20)28-4-2)22(26)11-10-17-14-25(15-19(17)22)13-16-8-6-5-7-9-16/h12,16-17,19,26H,3-11,13-15H2,1-2H3/t17-,19+,22+/m0/s1
InChIKeyMOHBQOMDTQYSON-LRXVAGHRSA-N
MW389.54 g/mol
LogP3.38
Rot. Bonds7

About (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 92593329) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID92593329
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCCOc1ncc([C@]2(O)CC[C@H]3CN(CC4CCCCC4)C[C@H]32)c(OCC)n1
InChIInChI=1S/C22H35N3O3/c1-3-27-20-18(12-23-21(24-20)28-4-2)22(26)11-10-17-14-25(15-19(17)22)13-16-8-6-5-7-9-16/h12,16-17,19,26H,3-11,13-15H2,1-2H3/t17-,19+,22+/m0/s1
InChIKeyMOHBQOMDTQYSON-LRXVAGHRSA-N
XLogP3.38
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 92593329) is (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is CCOc1ncc([C@]2(O)CC[C@H]3CN(CC4CCCCC4)C[C@H]32)c(OCC)n1.
What is the InChIKey of (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is MOHBQOMDTQYSON-LRXVAGHRSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-3-27-20-18(12-23-21(24-20)28-4-2)22(26)11-10-17-14-25(15-19(17)22)13-16-8-6-5-7-9-16/h12,16-17,19,26H,3-11,13-15H2,1-2H3/t17-,19+,22+/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 389.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-(cyclohexylmethyl)-4-(2,4-diethoxypyrimidin-5-yl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 92593329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).