2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol

C63H66F12N14O2 — CID 126693127

IUPAC2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCOCC4CC4CN(CC4CC4)c4nc5c(C)cccc5cc4CN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nnn(CCO)n4)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C63H66F12N14O2/c1-37-5-3-7-44-23-47(56(76-54(37)44)84(28-39-9-10-39)29-40-11-12-40)34-87(32-43-21-52(62(70,71)72)27-53(22-43)63(73,74)75)59-79-83-89(81-59)16-18-91-36-49-25-46(49)33-85(30-41-13-14-41)57-48(24-45-8-4-6-38(2)55(45)77-57)35-86(58-78-82-88(80-58)15-17-90)31-42-19-50(60(64,65)66)26-51(20-42)61(67,68)69/h3-8,19-24,26-27,39-41,46,49,90H,9-18,25,28-36H2,1-2H3
InChIKeySAUCSNJEDLMPMO-UHFFFAOYSA-N
MW1279.29 g/mol
LogP13.05
Rot. Bonds27

About 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol

2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (PubChem CID 126693127) has the molecular formula C63H66F12N14O2 and a molecular weight of 1279.29 g/mol. Its IUPAC name is 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
PubChem CID126693127
Molecular FormulaC63H66F12N14O2
Molecular Weight1279.29 g/mol
Exact Mass1278.53
IUPAC Name2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
SMILESCc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCOCC4CC4CN(CC4CC4)c4nc5c(C)cccc5cc4CN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nnn(CCO)n4)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C63H66F12N14O2/c1-37-5-3-7-44-23-47(56(76-54(37)44)84(28-39-9-10-39)29-40-11-12-40)34-87(32-43-21-52(62(70,71)72)27-53(22-43)63(73,74)75)59-79-83-89(81-59)16-18-91-36-49-25-46(49)33-85(30-41-13-14-41)57-48(24-45-8-4-6-38(2)55(45)77-57)35-86(58-78-82-88(80-58)15-17-90)31-42-19-50(60(64,65)66)26-51(20-42)61(67,68)69/h3-8,19-24,26-27,39-41,46,49,90H,9-18,25,28-36H2,1-2H3
InChIKeySAUCSNJEDLMPMO-UHFFFAOYSA-N
XLogP13.05
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.29
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
The IUPAC name of 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (CID 126693127) is 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCOCC4CC4CN(CC4CC4)c4nc5c(C)cccc5cc4CN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nnn(CCO)n4)n3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
The InChIKey is SAUCSNJEDLMPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66F12N14O2/c1-37-5-3-7-44-23-47(56(76-54(37)44)84(28-39-9-10-39)29-40-11-12-40)34-87(32-43-21-52(62(70,71)72)27-53(22-43)63(73,74)75)59-79-83-89(81-59)16-18-91-36-49-25-46(49)33-85(30-41-13-14-41)57-48(24-45-8-4-6-38(2)55(45)77-57)35-86(58-78-82-88(80-58)15-17-90)31-42-19-50(60(64,65)66)26-51(20-42)61(67,68)69/h3-8,19-24,26-27,39-41,46,49,90H,9-18,25,28-36H2,1-2H3.
What are the key properties of 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol has a molecular weight of 1279.29 g/mol, XLogP of 13.05, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[[2-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethoxymethyl]cyclopropyl]methyl-(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 126693127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).