(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C19H30N4O2 — CID 97461207

IUPAC(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)CC1
InChIInChI=1S/C19H30N4O2/c1-22-10-5-15(6-11-22)13-24-14-16-3-4-17-18(25-16)7-12-23(17)19-20-8-2-9-21-19/h2,8-9,15-18H,3-7,10-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyNFKGHNNPSFGPDE-SQNIBIBYSA-N
MW346.48 g/mol
LogP1.96
Rot. Bonds5

About (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461207) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461207
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)CC1
InChIInChI=1S/C19H30N4O2/c1-22-10-5-15(6-11-22)13-24-14-16-3-4-17-18(25-16)7-12-23(17)19-20-8-2-9-21-19/h2,8-9,15-18H,3-7,10-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyNFKGHNNPSFGPDE-SQNIBIBYSA-N
XLogP1.96
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461237
(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461278
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-[(3S)-oxolan-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387215
(3aR,5R,7aR)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
CID 124547983
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460588
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826520
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156
1-methyl-4-[(1-methylpiperidin-4-yl)methoxymethyl]piperidine
CID 142760200
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461172
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155859577

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461207) is (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CN1CCC(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)CC1.
What is the InChIKey of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is NFKGHNNPSFGPDE-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-22-10-5-15(6-11-22)13-24-14-16-3-4-17-18(25-16)7-12-23(17)19-20-8-2-9-21-19/h2,8-9,15-18H,3-7,10-14H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 346.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).