(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

C18H26N4O2 — CID 124781146

IUPAC(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1ncccn1)[C@@H]1C[C@@H]2[C@@H](CCN2CC2CCCC2)O1
InChIInChI=1S/C18H26N4O2/c23-18(21-11-17-19-7-3-8-20-17)16-10-14-15(24-16)6-9-22(14)12-13-4-1-2-5-13/h3,7-8,13-16H,1-2,4-6,9-12H2,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyBJJCFVSITJHJQD-OAGGEKHMSA-N
MW330.43 g/mol
LogP1.51
Rot. Bonds5

About (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide

(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (PubChem CID 124781146) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
PubChem CID124781146
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
SMILESO=C(NCc1ncccn1)[C@@H]1C[C@@H]2[C@@H](CCN2CC2CCCC2)O1
InChIInChI=1S/C18H26N4O2/c23-18(21-11-17-19-7-3-8-20-17)16-10-14-15(24-16)6-9-22(14)12-13-4-1-2-5-13/h3,7-8,13-16H,1-2,4-6,9-12H2,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyBJJCFVSITJHJQD-OAGGEKHMSA-N
XLogP1.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461090
(2S,3aR,6aR)-N-(pyrimidin-2-ylmethyl)-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781535
(3aR,5S,7aR)-1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380090
(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97378341
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97378354
(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023374
(3aS,5S,7aS)-N-(pyridin-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781907
(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461075
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781458
(2S,3aR,7aR)-6-(oxan-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783187
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461465
(3aR,5S,7aR)-1-prop-2-enyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415392

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide (CID 124781146) is (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is O=C(NCc1ncccn1)[C@@H]1C[C@@H]2[C@@H](CCN2CC2CCCC2)O1.
What is the InChIKey of (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
The InChIKey is BJJCFVSITJHJQD-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H26N4O2/c23-18(21-11-17-19-7-3-8-20-17)16-10-14-15(24-16)6-9-22(14)12-13-4-1-2-5-13/h3,7-8,13-16H,1-2,4-6,9-12H2,(H,21,23)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide?
(2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-4-(cyclopentylmethyl)-N-(pyrimidin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 124781146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).