carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate

C60H82F2N8O5 — CID 159437010

IUPACcarbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate
SMILESCCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.COC(=O)CC(NCCN(Cc1ccc(OC)cc1)C1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O
InChIInChI=1S/C34H45FN4O3.C25H37FN4.CO2/c1-41-30-12-8-25(9-13-30)24-39(21-18-36-32(23-33(40)42-2)27-6-4-3-5-7-27)29-15-19-38(20-16-29)34-31-22-28(35)11-10-26(31)14-17-37-34;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3/h8-14,17,22,27,29,32,36H,3-7,15-16,18-21,23-24H2,1-2H3;8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;
InChIKeyLRRWZYDLXSVYPZ-UHFFFAOYSA-N
MW1033.36 g/mol
LogP10.25
Rot. Bonds20

About carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate

carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate (PubChem CID 159437010) has the molecular formula C60H82F2N8O5 and a molecular weight of 1033.36 g/mol. Its IUPAC name is carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate.

Molecular Properties

Compound Namecarbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate
PubChem CID159437010
Molecular FormulaC60H82F2N8O5
Molecular Weight1033.36 g/mol
Exact Mass1032.64
IUPAC Namecarbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate
SMILESCCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.COC(=O)CC(NCCN(Cc1ccc(OC)cc1)C1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O
InChIInChI=1S/C34H45FN4O3.C25H37FN4.CO2/c1-41-30-12-8-25(9-13-30)24-39(21-18-36-32(23-33(40)42-2)27-6-4-3-5-7-27)29-15-19-38(20-16-29)34-31-22-28(35)11-10-26(31)14-17-37-34;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3/h8-14,17,22,27,29,32,36H,3-7,15-16,18-21,23-24H2,1-2H3;8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;
InChIKeyLRRWZYDLXSVYPZ-UHFFFAOYSA-N
XLogP10.25
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate?
The IUPAC name of carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate (CID 159437010) is carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate.
What is the SMILES notation for carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate?
The canonical SMILES for carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate is CCC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.COC(=O)CC(NCCN(Cc1ccc(OC)cc1)C1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.O=C=O.
What is the InChIKey of carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate?
The InChIKey is LRRWZYDLXSVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O3.C25H37FN4.CO2/c1-41-30-12-8-25(9-13-30)24-39(21-18-36-32(23-33(40)42-2)27-6-4-3-5-7-27)29-15-19-38(20-16-29)34-31-22-28(35)11-10-26(31)14-17-37-34;1-2-24(20-6-4-3-5-7-20)28-15-14-27-22-11-16-30(17-12-22)25-23-18-21(26)9-8-19(23)10-13-29-25;2-1-3/h8-14,17,22,27,29,32,36H,3-7,15-16,18-21,23-24H2,1-2H3;8-10,13,18,20,22,24,27-28H,2-7,11-12,14-17H2,1H3;.
What are the key properties of carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate?
carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate has a molecular weight of 1033.36 g/mol, XLogP of 10.25, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]-[(4-methoxyphenyl)methyl]amino]ethylamino]propanoate is sourced from PubChem (CID 159437010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).