(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H28N4O3 — CID 124790420

IUPAC(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)ncn1
InChIInChI=1S/C18H28N4O3/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21/h12-15,18H,2-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyIXTLRCCUXVJGCC-VKJFTORMSA-N
MW348.45 g/mol
LogP1.33
Rot. Bonds6

About (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124790420) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124790420
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)ncn1
InChIInChI=1S/C18H28N4O3/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21/h12-15,18H,2-11H2,1H3/t14-,15+,18+/m1/s1
InChIKeyIXTLRCCUXVJGCC-VKJFTORMSA-N
XLogP1.33
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824632
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155902215
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-methoxy-2-methylpyrimidin-4-amine
CID 79071130
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethoxypyrimidin-4-amine
CID 79071223
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-methoxypyrimidin-4-amine
CID 79071747
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-propoxypyrimidin-4-amine
CID 79082028
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-propan-2-yloxypyrimidin-4-amine
CID 79082842
6-(6-Ethoxypyrimidin-4-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 86797798
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364827
(2R,3aS,7aS)-6-(6-methoxypyrimidin-4-yl)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369643
(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388169
(7R,8aS)-7-(2-methoxyethoxy)-2-(6-methoxypyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458308

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124790420) is (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1cc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)ncn1.
What is the InChIKey of (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is IXTLRCCUXVJGCC-VKJFTORMSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21/h12-15,18H,2-11H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 348.45 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124790420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).