(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C16H22N4O3 — CID 97387165

IUPAC(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCOc1cc(N2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-7-14(18-9-19-15)20-5-4-12-11(20)6-13(23-12)16(21)17-8-10-2-3-10/h7,9-13H,2-6,8H2,1H3,(H,17,21)/t11-,12-,13-/m0/s1
InChIKeyZEZFUGWYDYCREM-AVGNSLFASA-N
MW318.38 g/mol
LogP0.75
Rot. Bonds5

About (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 97387165) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID97387165
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESCOc1cc(N2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-7-14(18-9-19-15)20-5-4-12-11(20)6-13(23-12)16(21)17-8-10-2-3-10/h7,9-13H,2-6,8H2,1H3,(H,17,21)/t11-,12-,13-/m0/s1
InChIKeyZEZFUGWYDYCREM-AVGNSLFASA-N
XLogP0.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 97387165) is (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is COc1cc(N2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)ncn1.
What is the InChIKey of (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is ZEZFUGWYDYCREM-AVGNSLFASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-22-15-7-14(18-9-19-15)20-5-4-12-11(20)6-13(23-12)16(21)17-8-10-2-3-10/h7,9-13H,2-6,8H2,1H3,(H,17,21)/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-(cyclopropylmethyl)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 97387165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).