(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H23N3O3 — CID 97364827

IUPAC(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C16H23N3O3/c1-20-15-7-14(17-10-18-15)19-8-13(22-9-11-4-5-11)16-12(19)3-2-6-21-16/h7,10-13,16H,2-6,8-9H2,1H3/t12-,13+,16+/m1/s1
InChIKeyXANAMGQKGSTAQR-WWGRRREGSA-N
MW305.38 g/mol
LogP1.65
Rot. Bonds5

About (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97364827) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97364827
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOc1cc(N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C16H23N3O3/c1-20-15-7-14(17-10-18-15)19-8-13(22-9-11-4-5-11)16-12(19)3-2-6-21-16/h7,10-13,16H,2-6,8-9H2,1H3/t12-,13+,16+/m1/s1
InChIKeyXANAMGQKGSTAQR-WWGRRREGSA-N
XLogP1.65
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (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) is (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COc1cc(N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)ncn1.
What is the InChIKey of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is XANAMGQKGSTAQR-WWGRRREGSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-20-15-7-14(17-10-18-15)19-8-13(22-9-11-4-5-11)16-12(19)3-2-6-21-16/h7,10-13,16H,2-6,8-9H2,1H3/t12-,13+,16+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 305.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97364827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).