(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C15H22N4O4 — CID 97422256

IUPAC(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCCNC(=O)[C@]12COC[C@H]1CN(c1cc(OC)ncn1)C2
InChIInChI=1S/C15H22N4O4/c1-21-4-3-16-14(20)15-8-19(6-11(15)7-23-9-15)12-5-13(22-2)18-10-17-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,20)/t11-,15-/m1/s1
InChIKeyCPAOMRWILSSLGM-IAQYHMDHSA-N
MW322.37 g/mol
LogP-0.30
Rot. Bonds6

About (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 97422256) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID97422256
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCCNC(=O)[C@]12COC[C@H]1CN(c1cc(OC)ncn1)C2
InChIInChI=1S/C15H22N4O4/c1-21-4-3-16-14(20)15-8-19(6-11(15)7-23-9-15)12-5-13(22-2)18-10-17-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,20)/t11-,15-/m1/s1
InChIKeyCPAOMRWILSSLGM-IAQYHMDHSA-N
XLogP-0.30
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 97422256) is (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is COCCNC(=O)[C@]12COC[C@H]1CN(c1cc(OC)ncn1)C2.
What is the InChIKey of (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is CPAOMRWILSSLGM-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-21-4-3-16-14(20)15-8-19(6-11(15)7-23-9-15)12-5-13(22-2)18-10-17-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,20)/t11-,15-/m1/s1.
What are the key properties of (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 322.37 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 97422256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).