(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C22H21BrN8O — CID 58173491

IUPAC(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21
InChIInChI=1S/C22H21BrN8O/c1-29-17-11-30(7-6-16(17)27-22(29)32)21-18(23)19(24)31-20(28-21)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16-17H,6-7,11,24H2,1H3,(H,27,32)/t16-,17+/m0/s1
InChIKeyMISLGIHEJJMHOX-DLBZAZTESA-N
MW493.37 g/mol
LogP2.89
Rot. Bonds2

About (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 58173491) has the molecular formula C22H21BrN8O and a molecular weight of 493.37 g/mol. Its IUPAC name is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID58173491
Molecular FormulaC22H21BrN8O
Molecular Weight493.37 g/mol
Exact Mass492.10
IUPAC Name(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21
InChIInChI=1S/C22H21BrN8O/c1-29-17-11-30(7-6-16(17)27-22(29)32)21-18(23)19(24)31-20(28-21)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16-17H,6-7,11,24H2,1H3,(H,27,32)/t16-,17+/m0/s1
InChIKeyMISLGIHEJJMHOX-DLBZAZTESA-N
XLogP2.89
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 58173491) is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is CN1C(=O)N[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21.
What is the InChIKey of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is MISLGIHEJJMHOX-DLBZAZTESA-N. The full InChI is InChI=1S/C22H21BrN8O/c1-29-17-11-30(7-6-16(17)27-22(29)32)21-18(23)19(24)31-20(28-21)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16-17H,6-7,11,24H2,1H3,(H,27,32)/t16-,17+/m0/s1.
What are the key properties of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 493.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methyl-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 58173491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).