ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane

C39H55N5O4 — CID 145129292

IUPACethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane
SMILESCC.CCC.COCc1ccncc1.O=C(CNC(=O)c1ccc2ccccc2n1)NC(Cc1ccccc1)C(O)CN1CCCCC1
InChIInChI=1S/C27H32N4O3.C7H9NO.C3H8.C2H6/c32-25(19-31-15-7-2-8-16-31)24(17-20-9-3-1-4-10-20)30-26(33)18-28-27(34)23-14-13-21-11-5-6-12-22(21)29-23;1-9-6-7-2-4-8-5-3-7;1-3-2;1-2/h1,3-6,9-14,24-25,32H,2,7-8,15-19H2,(H,28,34)(H,30,33);2-5H,6H2,1H3;3H2,1-2H3;1-2H3
InChIKeySFDTWVBCDPINNV-UHFFFAOYSA-N
MW657.90 g/mol
LogP6.21
Rot. Bonds11

About ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane

ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane (PubChem CID 145129292) has the molecular formula C39H55N5O4 and a molecular weight of 657.90 g/mol. Its IUPAC name is ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane.

Molecular Properties

Compound Nameethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane
PubChem CID145129292
Molecular FormulaC39H55N5O4
Molecular Weight657.90 g/mol
Exact Mass657.43
IUPAC Nameethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane
SMILESCC.CCC.COCc1ccncc1.O=C(CNC(=O)c1ccc2ccccc2n1)NC(Cc1ccccc1)C(O)CN1CCCCC1
InChIInChI=1S/C27H32N4O3.C7H9NO.C3H8.C2H6/c32-25(19-31-15-7-2-8-16-31)24(17-20-9-3-1-4-10-20)30-26(33)18-28-27(34)23-14-13-21-11-5-6-12-22(21)29-23;1-9-6-7-2-4-8-5-3-7;1-3-2;1-2/h1,3-6,9-14,24-25,32H,2,7-8,15-19H2,(H,28,34)(H,30,33);2-5H,6H2,1H3;3H2,1-2H3;1-2H3
InChIKeySFDTWVBCDPINNV-UHFFFAOYSA-N
XLogP6.21
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.90
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane?
The IUPAC name of ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane (CID 145129292) is ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane.
What is the SMILES notation for ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane?
The canonical SMILES for ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane is CC.CCC.COCc1ccncc1.O=C(CNC(=O)c1ccc2ccccc2n1)NC(Cc1ccccc1)C(O)CN1CCCCC1.
What is the InChIKey of ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane?
The InChIKey is SFDTWVBCDPINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3.C7H9NO.C3H8.C2H6/c32-25(19-31-15-7-2-8-16-31)24(17-20-9-3-1-4-10-20)30-26(33)18-28-27(34)23-14-13-21-11-5-6-12-22(21)29-23;1-9-6-7-2-4-8-5-3-7;1-3-2;1-2/h1,3-6,9-14,24-25,32H,2,7-8,15-19H2,(H,28,34)(H,30,33);2-5H,6H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane?
ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane has a molecular weight of 657.90 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[(3-hydroxy-1-phenyl-4-piperidin-1-ylbutan-2-yl)amino]-2-oxoethyl]quinoline-2-carboxamide;4-(methoxymethyl)pyridine;propane is sourced from PubChem (CID 145129292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).