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

C16H26N4O2 — CID 97460310

IUPAC(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-20-11-14(19-6-9-21-10-7-19)16-13(20)3-2-8-22-16/h4-5,13-14,16H,2-3,6-12H2,1H3/t13-,14-,16+/m0/s1
InChIKeyZAEFQDMUQKKGPL-OFQRWUPVSA-N
MW306.41 g/mol
LogP0.48
Rot. Bonds3

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

(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460310) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460310
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-20-11-14(19-6-9-21-10-7-19)16-13(20)3-2-8-22-16/h4-5,13-14,16H,2-3,6-12H2,1H3/t13-,14-,16+/m0/s1
InChIKeyZAEFQDMUQKKGPL-OFQRWUPVSA-N
XLogP0.48
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-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,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460310) is (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1ccnc1CN1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZAEFQDMUQKKGPL-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-5-4-17-15(18)12-20-11-14(19-6-9-21-10-7-19)16-13(20)3-2-8-22-16/h4-5,13-14,16H,2-3,6-12H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 306.41 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).