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

C29H29N4O2- — CID 135026430

IUPAC3-(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
SMILESC=CC1CN2CCC1CC2[C@H](Nc1c(NCc2cc[cH-]c2)c(=O)c1=O)c1ccnc2ccccc12
InChIInChI=1S/C29H29N4O2/c1-2-19-17-33-14-12-20(19)15-24(33)25(22-11-13-30-23-10-6-5-9-21(22)23)32-27-26(28(34)29(27)35)31-16-18-7-3-4-8-18/h2-11,13,19-20,24-25,31-32H,1,12,14-17H2/q-1/t19?,20?,24?,25-/m1/s1
InChIKeyVCSFGEFDNYDELP-GDTMBIGTSA-N
MW465.58 g/mol
LogP4.21
Rot. Bonds8

About 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

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 (PubChem CID 135026430) has the molecular formula C29H29N4O2- and a molecular weight of 465.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID135026430
Molecular FormulaC29H29N4O2-
Molecular Weight465.58 g/mol
Exact Mass465.23
IUPAC Name3-(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
SMILESC=CC1CN2CCC1CC2[C@H](Nc1c(NCc2cc[cH-]c2)c(=O)c1=O)c1ccnc2ccccc12
InChIInChI=1S/C29H29N4O2/c1-2-19-17-33-14-12-20(19)15-24(33)25(22-11-13-30-23-10-6-5-9-21(22)23)32-27-26(28(34)29(27)35)31-16-18-7-3-4-8-18/h2-11,13,19-20,24-25,31-32H,1,12,14-17H2/q-1/t19?,20?,24?,25-/m1/s1
InChIKeyVCSFGEFDNYDELP-GDTMBIGTSA-N
XLogP4.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
CID 177479575
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(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
[2-[[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]methyl]phenyl]boronic acid
CID 177488529
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1CN2CCC1CC2[C@H](Nc1c(NCc2cc[cH-]c2)c(=O)c1=O)c1ccnc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VCSFGEFDNYDELP-GDTMBIGTSA-N. The full InChI is InChI=1S/C29H29N4O2/c1-2-19-17-33-14-12-20(19)15-24(33)25(22-11-13-30-23-10-6-5-9-21(22)23)32-27-26(28(34)29(27)35)31-16-18-7-3-4-8-18/h2-11,13,19-20,24-25,31-32H,1,12,14-17H2/q-1/t19?,20?,24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135026430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).