(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H22N4O3 — CID 154817650

IUPAC(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cccc2nc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)cn12
InChIInChI=1S/C23H22N4O3/c1-15-6-5-9-20-24-17(13-26(15)20)22(29)25-11-10-23-19(25)12-21(28)27(23)14-18(30-23)16-7-3-2-4-8-16/h2-9,13,18-19H,10-12,14H2,1H3/t18-,19-,23+/m1/s1
InChIKeyQKROQAKLFVHFFY-PWHSHALESA-N
MW402.45 g/mol
LogP2.56
Rot. Bonds2

About (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817650) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817650
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cccc2nc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)cn12
InChIInChI=1S/C23H22N4O3/c1-15-6-5-9-20-24-17(13-26(15)20)22(29)25-11-10-23-19(25)12-21(28)27(23)14-18(30-23)16-7-3-2-4-8-16/h2-9,13,18-19H,10-12,14H2,1H3/t18-,19-,23+/m1/s1
InChIKeyQKROQAKLFVHFFY-PWHSHALESA-N
XLogP2.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817650) is (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cccc2nc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)cn12.
What is the InChIKey of (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is QKROQAKLFVHFFY-PWHSHALESA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-6-5-9-20-24-17(13-26(15)20)22(29)25-11-10-23-19(25)12-21(28)27(23)14-18(30-23)16-7-3-2-4-8-16/h2-9,13,18-19H,10-12,14H2,1H3/t18-,19-,23+/m1/s1.
What are the key properties of (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 402.45 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-9-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).