(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione

C22H34N2O5 — CID 59791703

IUPAC(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione
SMILESO=C1CO[C@@H]2CCCN(C(=O)[C@@H](CC(=O)N3CCOCC3)CC3CCCCC3)[C@H]12
InChIInChI=1S/C22H34N2O5/c25-18-15-29-19-7-4-8-24(21(18)19)22(27)17(13-16-5-2-1-3-6-16)14-20(26)23-9-11-28-12-10-23/h16-17,19,21H,1-15H2/t17-,19-,21-/m1/s1
InChIKeyCRFRVIWNUGETTO-YFVAEKQCSA-N
MW406.52 g/mol
LogP1.78
Rot. Bonds5

About (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione

(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 59791703) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione
PubChem CID59791703
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione
SMILESO=C1CO[C@@H]2CCCN(C(=O)[C@@H](CC(=O)N3CCOCC3)CC3CCCCC3)[C@H]12
InChIInChI=1S/C22H34N2O5/c25-18-15-29-19-7-4-8-24(21(18)19)22(27)17(13-16-5-2-1-3-6-16)14-20(26)23-9-11-28-12-10-23/h16-17,19,21H,1-15H2/t17-,19-,21-/m1/s1
InChIKeyCRFRVIWNUGETTO-YFVAEKQCSA-N
XLogP1.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione (CID 59791703) is (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione is O=C1CO[C@@H]2CCCN(C(=O)[C@@H](CC(=O)N3CCOCC3)CC3CCCCC3)[C@H]12.
What is the InChIKey of (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione?
The InChIKey is CRFRVIWNUGETTO-YFVAEKQCSA-N. The full InChI is InChI=1S/C22H34N2O5/c25-18-15-29-19-7-4-8-24(21(18)19)22(27)17(13-16-5-2-1-3-6-16)14-20(26)23-9-11-28-12-10-23/h16-17,19,21H,1-15H2/t17-,19-,21-/m1/s1.
What are the key properties of (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione?
(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 406.52 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 59791703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).