(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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane

C44H63FN4OS — CID 165395649

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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CS.O=CNCCC1CC1
InChIInChI=1S/C31H34FN3.C6H11NO.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;8-5-7-4-3-6-1-2-6;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;5-6H,1-4H2,(H,7,8);4H,2-3H2,1H3;1-2H3;2H,1H3/b29-7-;;;;
InChIKeyGEVMJXGKHZAUEM-NZIQBLEMSA-N
MW715.08 g/mol
LogP11.28
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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane (PubChem CID 165395649) has the molecular formula C44H63FN4OS and a molecular weight of 715.08 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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane
PubChem CID165395649
Molecular FormulaC44H63FN4OS
Molecular Weight715.08 g/mol
Exact Mass714.47
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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CS.O=CNCCC1CC1
InChIInChI=1S/C31H34FN3.C6H11NO.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;8-5-7-4-3-6-1-2-6;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;5-6H,1-4H2,(H,7,8);4H,2-3H2,1H3;1-2H3;2H,1H3/b29-7-;;;;
InChIKeyGEVMJXGKHZAUEM-NZIQBLEMSA-N
XLogP11.28
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.08
LogP ≤ 511.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane with MolForge

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Related Compounds

N,N'-bis(6-methylquinolin-4-yl)heptane-1,7-diamine
CID 118717458
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
3-[2-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-1,1-dimethylurea
CID 140836941
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
1-[4-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]phenyl]-3-methoxyurea
CID 140837076
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
CID 140837105
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140837125
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140837137
N-[(3-fluorophenyl)methyl]-1-(1-quinolin-8-ylethyl)piperidine-4-carboxamide
CID 90670164
US10626094, Example I228
CID 168489800
US10626094, Example I189
CID 168489790
N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]formamide
CID 6251269

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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane (CID 165395649) 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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane is C/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.CC.CC1CC1.CS.O=CNCCC1CC1.
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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane?
The InChIKey is GEVMJXGKHZAUEM-NZIQBLEMSA-N. The full InChI is InChI=1S/C31H34FN3.C6H11NO.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;8-5-7-4-3-6-1-2-6;1-4-2-3-4;2*1-2/h7-13,15,17-20,33H,6,14,16H2,1-5H3;5-6H,1-4H2,(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;N-(2-cyclopropylethyl)formamide;ethane;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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane has a molecular weight of 715.08 g/mol, XLogP of 11.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane is sourced from PubChem (CID 165395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).