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

C16H26N4O2 — CID 133144175

IUPAC(3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCn1ccnc1CN1C[C@H]2COC[C@H](N3CCOCC3)[C@H]2C1
InChIInChI=1S/C16H26N4O2/c1-18-3-2-17-16(18)10-19-8-13-11-22-12-15(14(13)9-19)20-4-6-21-7-5-20/h2-3,13-15H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyGYXDTULPKJLRKG-KKUMJFAQSA-N
MW306.41 g/mol
LogP0.20
Rot. Bonds3

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

(3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 133144175) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID133144175
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCn1ccnc1CN1C[C@H]2COC[C@H](N3CCOCC3)[C@H]2C1
InChIInChI=1S/C16H26N4O2/c1-18-3-2-17-16(18)10-19-8-13-11-22-12-15(14(13)9-19)20-4-6-21-7-5-20/h2-3,13-15H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyGYXDTULPKJLRKG-KKUMJFAQSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 133144175) is (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Cn1ccnc1CN1C[C@H]2COC[C@H](N3CCOCC3)[C@H]2C1.
What is the InChIKey of (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is GYXDTULPKJLRKG-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-3-2-17-16(18)10-19-8-13-11-22-12-15(14(13)9-19)20-4-6-21-7-5-20/h2-3,13-15H,4-12H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 306.41 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 133144175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).