(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C27H30N2O2 — CID 46890101

IUPAC(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2cccnc12
InChIInChI=1S/C27H30N2O2/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)19-10-11-21(23(13-19)31-4)22-9-5-7-18-8-6-12-28-24(18)22/h5-13,20H,14-17H2,1-4H3/t20-,27-/m1/s1
InChIKeyJPBNIWAIRSKBSQ-NFQMXDRXSA-N
MW414.55 g/mol
LogP5.95
Rot. Bonds3

About (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890101) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890101
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2cccnc12
InChIInChI=1S/C27H30N2O2/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)19-10-11-21(23(13-19)31-4)22-9-5-7-18-8-6-12-28-24(18)22/h5-13,20H,14-17H2,1-4H3/t20-,27-/m1/s1
InChIKeyJPBNIWAIRSKBSQ-NFQMXDRXSA-N
XLogP5.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890101) is (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2cccnc12.
What is the InChIKey of (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is JPBNIWAIRSKBSQ-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)19-10-11-21(23(13-19)31-4)22-9-5-7-18-8-6-12-28-24(18)22/h5-13,20H,14-17H2,1-4H3/t20-,27-/m1/s1.
What are the key properties of (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 414.55 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-quinolin-8-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).