(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one

C20H26N6O3 — CID 166375225

IUPAC(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one
SMILESCN1CCc2[nH]nc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3NC(=O)[C@H]4CC[C@H]43)c2C1
InChIInChI=1S/C20H26N6O3/c1-24-5-4-15-14(9-24)17(23-22-15)20(29)26-8-10-6-11(26)7-25(10)19(28)16-12-2-3-13(12)18(27)21-16/h10-13,16H,2-9H2,1H3,(H,21,27)(H,22,23)/t10-,11-,12+,13-,16+/m0/s1
InChIKeyYHXUDAKHQSLORJ-CQUYNDQOSA-N
MW398.47 g/mol
LogP-0.65
Rot. Bonds2

About (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one (PubChem CID 166375225) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one
PubChem CID166375225
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one
SMILESCN1CCc2[nH]nc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3NC(=O)[C@H]4CC[C@H]43)c2C1
InChIInChI=1S/C20H26N6O3/c1-24-5-4-15-14(9-24)17(23-22-15)20(29)26-8-10-6-11(26)7-25(10)19(28)16-12-2-3-13(12)18(27)21-16/h10-13,16H,2-9H2,1H3,(H,21,27)(H,22,23)/t10-,11-,12+,13-,16+/m0/s1
InChIKeyYHXUDAKHQSLORJ-CQUYNDQOSA-N
XLogP-0.65
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one (CID 166375225) is (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one is CN1CCc2[nH]nc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3NC(=O)[C@H]4CC[C@H]43)c2C1.
What is the InChIKey of (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one?
The InChIKey is YHXUDAKHQSLORJ-CQUYNDQOSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-24-5-4-15-14(9-24)17(23-22-15)20(29)26-8-10-6-11(26)7-25(10)19(28)16-12-2-3-13(12)18(27)21-16/h10-13,16H,2-9H2,1H3,(H,21,27)(H,22,23)/t10-,11-,12+,13-,16+/m0/s1.
What are the key properties of (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one?
(1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one has a molecular weight of 398.47 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(1S,4S)-5-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-azabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 166375225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).