N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide

C30H30N4O2 — CID 163297562

IUPACN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1nccc2ccccc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C30H30N4O2/c1-3-19-18-34-15-12-21(19)16-27(34)28(24-11-14-31-26-9-8-22(36-2)17-25(24)26)33-30(35)29-23-7-5-4-6-20(23)10-13-32-29/h3-11,13-14,17,19,21,27-28H,1,12,15-16,18H2,2H3,(H,33,35)/t19?,21?,27?,28-/m0/s1
InChIKeyVTWVIQQISBEIMG-UFBPZHMOSA-N
MW478.60 g/mol
LogP5.16
Rot. Bonds6

About N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide (PubChem CID 163297562) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide
PubChem CID163297562
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1nccc2ccccc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C30H30N4O2/c1-3-19-18-34-15-12-21(19)16-27(34)28(24-11-14-31-26-9-8-22(36-2)17-25(24)26)33-30(35)29-23-7-5-4-6-20(23)10-13-32-29/h3-11,13-14,17,19,21,27-28H,1,12,15-16,18H2,2H3,(H,33,35)/t19?,21?,27?,28-/m0/s1
InChIKeyVTWVIQQISBEIMG-UFBPZHMOSA-N
XLogP5.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 71667377
(6-Methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methanone
CID 6768
Quinoline derivative 3
CID 89554768
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039
N-[2-[(2S)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164616722
5-methoxy-N,N-bis(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
CID 2809798
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
N-(4-methoxyphenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 16432965
8-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,6-naphthyridine-2-carboxamide
CID 4384722
N-[2-(dimethylamino)ethyl]-9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazole-1-carboxamide
CID 9999601
1-[(2-dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-acetoxy-6H-pyrido-[4,3-b]carbazole
CID 10502131
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] morpholine-4-carboxylate
CID 10553050

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide (CID 163297562) is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1nccc2ccccc12)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide?
The InChIKey is VTWVIQQISBEIMG-UFBPZHMOSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-3-19-18-34-15-12-21(19)16-27(34)28(24-11-14-31-26-9-8-22(36-2)17-25(24)26)33-30(35)29-23-7-5-4-6-20(23)10-13-32-29/h3-11,13-14,17,19,21,27-28H,1,12,15-16,18H2,2H3,(H,33,35)/t19?,21?,27?,28-/m0/s1.
What are the key properties of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide?
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 163297562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).