3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

C30H30N4O2 — CID 132607981

IUPAC3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCc2ccccc2)c(=O)c1=O)c1ccnc2ccccc12
InChIInChI=1S/C30H30N4O2/c1-2-20-18-34-15-13-21(20)16-25(34)26(23-12-14-31-24-11-7-6-10-22(23)24)33-28-27(29(35)30(28)36)32-17-19-8-4-3-5-9-19/h2-12,14,20-21,25-26,32-33H,1,13,15-18H2/t20-,21-,25-,26+/m0/s1
InChIKeyFERBNHDFZOPQBV-KZHJIPFUSA-N
MW478.60 g/mol
LogP4.49
Rot. Bonds8

About 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 132607981) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID132607981
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCc2ccccc2)c(=O)c1=O)c1ccnc2ccccc12
InChIInChI=1S/C30H30N4O2/c1-2-20-18-34-15-13-21(20)16-25(34)26(23-12-14-31-24-11-7-6-10-22(23)24)33-28-27(29(35)30(28)36)32-17-19-8-4-3-5-9-19/h2-12,14,20-21,25-26,32-33H,1,13,15-18H2/t20-,21-,25-,26+/m0/s1
InChIKeyFERBNHDFZOPQBV-KZHJIPFUSA-N
XLogP4.49
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(cyclopenta-1,4-dien-1-ylmethylamino)-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
CID 135026430
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
CID 102436489
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 132528426
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
CID 177479575
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
CID 177488529
tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
CID 102177046

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (CID 132607981) is 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(NCc2ccccc2)c(=O)c1=O)c1ccnc2ccccc12.
What is the InChIKey of 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FERBNHDFZOPQBV-KZHJIPFUSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-2-20-18-34-15-13-21(20)16-25(34)26(23-12-14-31-24-11-7-6-10-22(23)24)33-28-27(29(35)30(28)36)32-17-19-8-4-3-5-9-19/h2-12,14,20-21,25-26,32-33H,1,13,15-18H2/t20-,21-,25-,26+/m0/s1.
What are the key properties of 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 478.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).