(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C17H25N5O2 — CID 98777224

IUPAC(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1
InChIInChI=1S/C17H25N5O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12/h10-14H,2-9H2,1H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyDEQPERDXTAZYMS-UONOGXRCSA-N
MW331.42 g/mol
LogP1.79
Rot. Bonds3

About (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 98777224) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID98777224
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1
InChIInChI=1S/C17H25N5O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12/h10-14H,2-9H2,1H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyDEQPERDXTAZYMS-UONOGXRCSA-N
XLogP1.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 98777224) is (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1.
What is the InChIKey of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is DEQPERDXTAZYMS-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12/h10-14H,2-9H2,1H3,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 98777224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).