(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C14H25N3O2 — CID 138014836

IUPAC(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC1CCNCC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C14H25N3O2/c18-13(17-7-11-1-4-15-5-2-11)14-9-16-8-12(14)3-6-19-10-14/h11-12,15-16H,1-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyJNEJINYFMGERSY-OCCSQVGLSA-N
MW267.37 g/mol
LogP-0.27
Rot. Bonds3

About (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138014836) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138014836
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC1CCNCC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C14H25N3O2/c18-13(17-7-11-1-4-15-5-2-11)14-9-16-8-12(14)3-6-19-10-14/h11-12,15-16H,1-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyJNEJINYFMGERSY-OCCSQVGLSA-N
XLogP-0.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138014836) is (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is O=C(NCC1CCNCC1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is JNEJINYFMGERSY-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H25N3O2/c18-13(17-7-11-1-4-15-5-2-11)14-9-16-8-12(14)3-6-19-10-14/h11-12,15-16H,1-10H2,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 267.37 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(piperidin-4-ylmethyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138014836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).