[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone

C22H25N5O3 — CID 42541930

IUPAC[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccco5)CC[C@@H]43)cc2n1
InChIInChI=1S/C22H25N5O3/c1-14-11-15(2)27-20(23-14)12-17(24-27)21(28)26-8-3-5-16-13-25(9-7-18(16)26)22(29)19-6-4-10-30-19/h4,6,10-12,16,18H,3,5,7-9,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyMEIZLZMJMIVOEU-AEFFLSMTSA-N
MW407.47 g/mol
LogP2.71
Rot. Bonds2

About [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone

[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone (PubChem CID 42541930) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
PubChem CID42541930
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccco5)CC[C@@H]43)cc2n1
InChIInChI=1S/C22H25N5O3/c1-14-11-15(2)27-20(23-14)12-17(24-27)21(28)26-8-3-5-16-13-25(9-7-18(16)26)22(29)19-6-4-10-30-19/h4,6,10-12,16,18H,3,5,7-9,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyMEIZLZMJMIVOEU-AEFFLSMTSA-N
XLogP2.71
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone (CID 42541930) is [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccco5)CC[C@@H]43)cc2n1.
What is the InChIKey of [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
The InChIKey is MEIZLZMJMIVOEU-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-11-15(2)27-20(23-14)12-17(24-27)21(28)26-8-3-5-16-13-25(9-7-18(16)26)22(29)19-6-4-10-30-19/h4,6,10-12,16,18H,3,5,7-9,13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone?
[(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42541930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).