N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide

C35H45F6N6+ — CID 123156031

IUPACN-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide
SMILESCC(=NN(C)[N+]1=C(C)C1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2c(nc1N(CC1CC1)CC1CC1)C(C)(C)CCC2
InChIInChI=1S/C35H45F6N6/c1-22-17-47(22)44(5)43-23(2)45(20-26-13-29(34(36,37)38)16-30(14-26)35(39,40)41)21-28-15-27-7-6-12-33(3,4)31(27)42-32(28)46(18-24-8-9-24)19-25-10-11-25/h13-16,24-25H,6-12,17-21H2,1-5H3/q+1
InChIKeyLFNNYXBUYWXRFH-UHFFFAOYSA-N
MW663.78 g/mol
LogP8.03
Rot. Bonds11

About N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide

N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide (PubChem CID 123156031) has the molecular formula C35H45F6N6+ and a molecular weight of 663.78 g/mol. Its IUPAC name is N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide.

Molecular Properties

Compound NameN-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide
PubChem CID123156031
Molecular FormulaC35H45F6N6+
Molecular Weight663.78 g/mol
Exact Mass663.36
IUPAC NameN-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide
SMILESCC(=NN(C)[N+]1=C(C)C1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2c(nc1N(CC1CC1)CC1CC1)C(C)(C)CCC2
InChIInChI=1S/C35H45F6N6/c1-22-17-47(22)44(5)43-23(2)45(20-26-13-29(34(36,37)38)16-30(14-26)35(39,40)41)21-28-15-27-7-6-12-33(3,4)31(27)42-32(28)46(18-24-8-9-24)19-25-10-11-25/h13-16,24-25H,6-12,17-21H2,1-5H3/q+1
InChIKeyLFNNYXBUYWXRFH-UHFFFAOYSA-N
XLogP8.03
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide with MolForge

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Related Compounds

N,N-bis(cyclopropylmethyl)-8,8-dimethyl-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-6,7-dihydro-5H-quinolin-2-amine
CID 118642728
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine
CID 130282236
2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
CID 130282150
1-[[2-[bis(cyclopropylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)guanidine
CID 130282325
[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[7-carboxy-2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N'-methylcarbamimidoyl]-(diethylamino)azanium
CID 152855243
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
CID 143578975
ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate
CID 144627349
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
CID 130282345
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(Z)-but-2-en-2-yl]-1-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]urea
CID 130282361
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine;hydrochloride
CID 10416381
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10258961
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10258960

Frequently Asked Questions

What is the IUPAC name of N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide?
The IUPAC name of N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide (CID 123156031) is N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide.
What is the SMILES notation for N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide?
The canonical SMILES for N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide is CC(=NN(C)[N+]1=C(C)C1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2c(nc1N(CC1CC1)CC1CC1)C(C)(C)CCC2.
What is the InChIKey of N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide?
The InChIKey is LFNNYXBUYWXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F6N6/c1-22-17-47(22)44(5)43-23(2)45(20-26-13-29(34(36,37)38)16-30(14-26)35(39,40)41)21-28-15-27-7-6-12-33(3,4)31(27)42-32(28)46(18-24-8-9-24)19-25-10-11-25/h13-16,24-25H,6-12,17-21H2,1-5H3/q+1.
What are the key properties of N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide?
N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide has a molecular weight of 663.78 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[bis(cyclopropylmethyl)amino]-8,8-dimethyl-6,7-dihydro-5H-quinolin-3-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N'-[methyl-(3-methyl-2H-azirin-1-ium-1-yl)amino]ethanimidamide is sourced from PubChem (CID 123156031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).