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

C16H26N4O2 — CID 97379067

IUPAC(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1
InChIInChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16/h9-10,14-16H,2-8,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyZUWAQHISNMAJCQ-HRCADAONSA-N
MW306.41 g/mol
LogP0.48
Rot. Bonds3

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

(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379067) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-[(1-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379067
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1
InChIInChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16/h9-10,14-16H,2-8,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyZUWAQHISNMAJCQ-HRCADAONSA-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-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379067) is (3S,3aR,7aS)-1-[(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1.
What is the InChIKey of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZUWAQHISNMAJCQ-HRCADAONSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-20-12-15(19-4-7-21-8-5-19)16-14(20)3-2-6-22-16/h9-10,14-16H,2-8,11-12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (3S,3aR,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aR,7aS)-1-[(1-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).