(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C18H27N5O2 — CID 50979830

IUPAC(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC1(CO)CCCC1)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H27N5O2/c24-13-17(4-1-2-5-17)10-22-15(25)18-11-19-8-14(18)9-23(12-18)16-20-6-3-7-21-16/h3,6-7,14,19,24H,1-2,4-5,8-13H2,(H,22,25)/t14-,18-/m1/s1
InChIKeyFJUFBEFIAPMPQG-RDTXWAMCSA-N
MW345.45 g/mol
LogP0.17
Rot. Bonds5

About (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50979830) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50979830
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCC1(CO)CCCC1)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H27N5O2/c24-13-17(4-1-2-5-17)10-22-15(25)18-11-19-8-14(18)9-23(12-18)16-20-6-3-7-21-16/h3,6-7,14,19,24H,1-2,4-5,8-13H2,(H,22,25)/t14-,18-/m1/s1
InChIKeyFJUFBEFIAPMPQG-RDTXWAMCSA-N
XLogP0.17
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150
(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133120548
2-pyrimidin-2-yl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 122160567
(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133113433
(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133130655
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
CID 124963417
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021720
(3aR,6aR)-5-cyclopentyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50951499
(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide
CID 138012065
(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50953679

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50979830) is (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(NCC1(CO)CCCC1)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is FJUFBEFIAPMPQG-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-13-17(4-1-2-5-17)10-22-15(25)18-11-19-8-14(18)9-23(12-18)16-20-6-3-7-21-16/h3,6-7,14,19,24H,1-2,4-5,8-13H2,(H,22,25)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50979830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).