(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane

C43H62FN5O2S — CID 165395499

IUPAC(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CNC(=O)CCNC=O.CS
InChIInChI=1S/C31H34FN3.C5H10N2O2.C4H8.C2H6.CH4S/c1-6-20(3)28-19-27(35-31(22(28)5)23-10-12-26(32)13-11-23)14-16-33-29(7-2)25-17-21(4)30-24(18-25)9-8-15-34-30;1-6-5(9)2-3-7-4-8;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;4H,2-3H2,1H3,(H,6,9)(H,7,8);4H,2-3H2,1H3;1-2H3;2H,1H3/b29-7-;;;;
InChIKeySETMRJLVHHVWRB-NZIQBLEMSA-N
MW732.07 g/mol
LogP9.62
Rot. Bonds12

About (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane

(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane (PubChem CID 165395499) has the molecular formula C43H62FN5O2S and a molecular weight of 732.07 g/mol. Its IUPAC name is (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane.

Molecular Properties

Compound Name(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane
PubChem CID165395499
Molecular FormulaC43H62FN5O2S
Molecular Weight732.07 g/mol
Exact Mass731.46
IUPAC Name(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CNC(=O)CCNC=O.CS
InChIInChI=1S/C31H34FN3.C5H10N2O2.C4H8.C2H6.CH4S/c1-6-20(3)28-19-27(35-31(22(28)5)23-10-12-26(32)13-11-23)14-16-33-29(7-2)25-17-21(4)30-24(18-25)9-8-15-34-30;1-6-5(9)2-3-7-4-8;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;4H,2-3H2,1H3,(H,6,9)(H,7,8);4H,2-3H2,1H3;1-2H3;2H,1H3/b29-7-;;;;
InChIKeySETMRJLVHHVWRB-NZIQBLEMSA-N
XLogP9.62
TPSA96.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.07
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane with MolForge

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Related Compounds

(3R,4S)-N-cyclopropyl-N-[[6-(3-methoxypropyl)quinolin-8-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56660076
QL-Xii-03
CID 73776206
(R)-N-(6-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 10072252
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxo-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139295378
N-[4-(difluoromethyl)phenyl]-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 139296002
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 53492733
N-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 1261423
N-[2-(4-fluorophenyl)ethyl]-6-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide
CID 1261661
3-(Dimethylamino)-1-[4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 49780178
(E)-N-methyl-3-(3-quinolin-6-yl-4-pyridinyl)prop-2-enamide
CID 164612959
N-(2-fluorobenzyl)-6-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide
CID 1261435
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 53495240

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane?
The IUPAC name of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane (CID 165395499) is (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane.
What is the SMILES notation for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane?
The canonical SMILES for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane is C/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CNC(=O)CCNC=O.CS.
What is the InChIKey of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane?
The InChIKey is SETMRJLVHHVWRB-NZIQBLEMSA-N. The full InChI is InChI=1S/C31H34FN3.C5H10N2O2.C4H8.C2H6.CH4S/c1-6-20(3)28-19-27(35-31(22(28)5)23-10-12-26(32)13-11-23)14-16-33-29(7-2)25-17-21(4)30-24(18-25)9-8-15-34-30;1-6-5(9)2-3-7-4-8;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;4H,2-3H2,1H3,(H,6,9)(H,7,8);4H,2-3H2,1H3;1-2H3;2H,1H3/b29-7-;;;;.
What are the key properties of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane?
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane has a molecular weight of 732.07 g/mol, XLogP of 9.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane is sourced from PubChem (CID 165395499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).