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

C31H33F6N7O — CID 23729469

IUPAC2-[5-[[2-[bis(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(CCO)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C31H33F6N7O/c1-19-3-2-4-23-13-24(28(38-27(19)23)42(15-20-5-6-20)16-21-7-8-21)18-43(29-39-41-44(40-29)9-10-45)17-22-11-25(30(32,33)34)14-26(12-22)31(35,36)37/h2-4,11-14,20-21,45H,5-10,15-18H2,1H3
InChIKeySADAPDLVHOXCTN-UHFFFAOYSA-N
MW633.64 g/mol
LogP6.39
Rot. Bonds12

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

2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (PubChem CID 23729469) has the molecular formula C31H33F6N7O and a molecular weight of 633.64 g/mol. Its IUPAC name is 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
PubChem CID23729469
Molecular FormulaC31H33F6N7O
Molecular Weight633.64 g/mol
Exact Mass633.27
IUPAC Name2-[5-[[2-[bis(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(CCO)n3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C31H33F6N7O/c1-19-3-2-4-23-13-24(28(38-27(19)23)42(15-20-5-6-20)16-21-7-8-21)18-43(29-39-41-44(40-29)9-10-45)17-22-11-25(30(32,33)34)14-26(12-22)31(35,36)37/h2-4,11-14,20-21,45H,5-10,15-18H2,1H3
InChIKeySADAPDLVHOXCTN-UHFFFAOYSA-N
XLogP6.39
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[bis(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-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol (CID 23729469) is 2-[5-[[2-[bis(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-[bis(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-[bis(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(CCO)n3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
The InChIKey is SADAPDLVHOXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N7O/c1-19-3-2-4-23-13-24(28(38-27(19)23)42(15-20-5-6-20)16-21-7-8-21)18-43(29-39-41-44(40-29)9-10-45)17-22-11-25(30(32,33)34)14-26(12-22)31(35,36)37/h2-4,11-14,20-21,45H,5-10,15-18H2,1H3.
What are the key properties of 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol?
2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol has a molecular weight of 633.64 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 23729469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).