(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H23N5O2 — CID 124805974

IUPAC(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)C[C@H]2N1C(C)C
InChIInChI=1S/C16H23N5O2/c1-10(2)21-13(15(22)17-3)6-12-8-20(9-14(12)21)16(23)11-4-5-18-19-7-11/h4-5,7,10,12-14H,6,8-9H2,1-3H3,(H,17,22)/t12-,13-,14+/m0/s1
InChIKeyMLSQHWBZORCBRZ-MELADBBJSA-N
MW317.39 g/mol
LogP0.15
Rot. Bonds3

About (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124805974) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124805974
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)C[C@H]2N1C(C)C
InChIInChI=1S/C16H23N5O2/c1-10(2)21-13(15(22)17-3)6-12-8-20(9-14(12)21)16(23)11-4-5-18-19-7-11/h4-5,7,10,12-14H,6,8-9H2,1-3H3,(H,17,22)/t12-,13-,14+/m0/s1
InChIKeyMLSQHWBZORCBRZ-MELADBBJSA-N
XLogP0.15
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aS,6aS)-5-(2-fluorobenzoyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124809643
(2S,3aS,6aS)-N,1-dimethyl-5-(pyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377308
(2S,3aS,6aS)-5-(2-methoxyacetyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377338
(2R,3aR,6aR)-N,1-dimethyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97362554
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
(2S,3aS,6aS)-5-(furan-2-ylmethyl)-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377318
(2R,3aR,6aR)-5-(3-cyanobenzoyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458003
(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124799770
(2R,3aR,6aR)-1-acetyl-5-(3,5-dimethylbenzoyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458109
(2S,3aS,6aS)-N,1-dimethyl-5-(5-methylfuran-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377310
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
(7S)-8-(cyclopropylmethyl)-N-methyl-2-(pyridazine-4-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 124799177

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124805974) is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)C[C@H]2N1C(C)C.
What is the InChIKey of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is MLSQHWBZORCBRZ-MELADBBJSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10(2)21-13(15(22)17-3)6-12-8-20(9-14(12)21)16(23)11-4-5-18-19-7-11/h4-5,7,10,12-14H,6,8-9H2,1-3H3,(H,17,22)/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-(pyridazine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124805974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).