(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

C27H31N5O2 — CID 110150625

IUPAC(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@@H]2N(C(=O)c3ccc(-n4cccn4)nc3)CC[C@@]21C
InChIInChI=1S/C27H31N5O2/c1-20-8-3-4-9-22(20)19-31-25(33)11-6-5-10-23-27(31,2)14-17-30(23)26(34)21-12-13-24(28-18-21)32-16-7-15-29-32/h3-4,7-9,12-13,15-16,18,23H,5-6,10-11,14,17,19H2,1-2H3/t23-,27-/m0/s1
InChIKeyBPQOHMMUUAGHFX-HOFKKMOUSA-N
MW457.58 g/mol
LogP4.15
Rot. Bonds4

About (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110150625) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110150625
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@@H]2N(C(=O)c3ccc(-n4cccn4)nc3)CC[C@@]21C
InChIInChI=1S/C27H31N5O2/c1-20-8-3-4-9-22(20)19-31-25(33)11-6-5-10-23-27(31,2)14-17-30(23)26(34)21-12-13-24(28-18-21)32-16-7-15-29-32/h3-4,7-9,12-13,15-16,18,23H,5-6,10-11,14,17,19H2,1-2H3/t23-,27-/m0/s1
InChIKeyBPQOHMMUUAGHFX-HOFKKMOUSA-N
XLogP4.15
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110150625) is (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cc1ccccc1CN1C(=O)CCCC[C@@H]2N(C(=O)c3ccc(-n4cccn4)nc3)CC[C@@]21C.
What is the InChIKey of (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is BPQOHMMUUAGHFX-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-8-3-4-9-22(20)19-31-25(33)11-6-5-10-23-27(31,2)14-17-30(23)26(34)21-12-13-24(28-18-21)32-16-7-15-29-32/h3-4,7-9,12-13,15-16,18,23H,5-6,10-11,14,17,19H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 457.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110150625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).