(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C19H27N3O2 — CID 97415837

IUPAC(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1
InChIInChI=1S/C19H27N3O2/c23-19(21-11-7-14-5-9-20-10-6-14)18-4-3-16-17(24-18)8-12-22(16)13-15-1-2-15/h5-6,9-10,15-18H,1-4,7-8,11-13H2,(H,21,23)/t16-,17-,18-/m1/s1
InChIKeyUMICXFLVXAYPFS-KZNAEPCWSA-N
MW329.44 g/mol
LogP1.77
Rot. Bonds6

About (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97415837) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97415837
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1
InChIInChI=1S/C19H27N3O2/c23-19(21-11-7-14-5-9-20-10-6-14)18-4-3-16-17(24-18)8-12-22(16)13-15-1-2-15/h5-6,9-10,15-18H,1-4,7-8,11-13H2,(H,21,23)/t16-,17-,18-/m1/s1
InChIKeyUMICXFLVXAYPFS-KZNAEPCWSA-N
XLogP1.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97415837) is (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCCc1ccncc1)[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1.
What is the InChIKey of (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UMICXFLVXAYPFS-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19(21-11-7-14-5-9-20-10-6-14)18-4-3-16-17(24-18)8-12-22(16)13-15-1-2-15/h5-6,9-10,15-18H,1-4,7-8,11-13H2,(H,21,23)/t16-,17-,18-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97415837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).