(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C20H29N3O3 — CID 97461429

IUPAC(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CCOCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1
InChIInChI=1S/C20H29N3O3/c24-20(22-13-15-6-11-25-12-7-15)19-2-1-17-18(26-19)5-10-23(17)14-16-3-8-21-9-4-16/h3-4,8-9,15,17-19H,1-2,5-7,10-14H2,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyMEWVQPUMPWBNAU-QRVBRYPASA-N
MW359.47 g/mol
LogP1.75
Rot. Bonds5

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

(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461429) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461429
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CCOCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1
InChIInChI=1S/C20H29N3O3/c24-20(22-13-15-6-11-25-12-7-15)19-2-1-17-18(26-19)5-10-23(17)14-16-3-8-21-9-4-16/h3-4,8-9,15,17-19H,1-2,5-7,10-14H2,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyMEWVQPUMPWBNAU-QRVBRYPASA-N
XLogP1.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-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,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461429) is (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CCOCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MEWVQPUMPWBNAU-QRVBRYPASA-N. The full InChI is InChI=1S/C20H29N3O3/c24-20(22-13-15-6-11-25-12-7-15)19-2-1-17-18(26-19)5-10-23(17)14-16-3-8-21-9-4-16/h3-4,8-9,15,17-19H,1-2,5-7,10-14H2,(H,22,24)/t17-,18-,19+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).