N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine

C35H42F2N4 — CID 177143007

IUPACN-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine
SMILESCc1ccccc1N(CC1CC1)C(C)N1CCC(Nc2ccc3c(c2)C(C)C(C)N=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C35H42F2N4/c1-22-7-5-6-8-34(22)41(21-26-9-10-26)25(4)40-15-13-30(14-16-40)39-31-11-12-32-33(20-31)23(2)24(3)38-35(32)27-17-28(36)19-29(37)18-27/h5-8,11-12,17-20,23-26,30,39H,9-10,13-16,21H2,1-4H3
InChIKeyIPKCWDGXECIRNZ-UHFFFAOYSA-N
MW556.75 g/mol
LogP7.76
Rot. Bonds8

About N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine

N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine (PubChem CID 177143007) has the molecular formula C35H42F2N4 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine
PubChem CID177143007
Molecular FormulaC35H42F2N4
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC NameN-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine
SMILESCc1ccccc1N(CC1CC1)C(C)N1CCC(Nc2ccc3c(c2)C(C)C(C)N=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C35H42F2N4/c1-22-7-5-6-8-34(22)41(21-26-9-10-26)25(4)40-15-13-30(14-16-40)39-31-11-12-32-33(20-31)23(2)24(3)38-35(32)27-17-28(36)19-29(37)18-27/h5-8,11-12,17-20,23-26,30,39H,9-10,13-16,21H2,1-4H3
InChIKeyIPKCWDGXECIRNZ-UHFFFAOYSA-N
XLogP7.76
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine?
The IUPAC name of N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine (CID 177143007) is N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine.
What is the SMILES notation for N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine?
The canonical SMILES for N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine is Cc1ccccc1N(CC1CC1)C(C)N1CCC(Nc2ccc3c(c2)C(C)C(C)N=C3c2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine?
The InChIKey is IPKCWDGXECIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4/c1-22-7-5-6-8-34(22)41(21-26-9-10-26)25(4)40-15-13-30(14-16-40)39-31-11-12-32-33(20-31)23(2)24(3)38-35(32)27-17-28(36)19-29(37)18-27/h5-8,11-12,17-20,23-26,30,39H,9-10,13-16,21H2,1-4H3.
What are the key properties of N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine?
N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine has a molecular weight of 556.75 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[N-(cyclopropylmethyl)-2-methylanilino]ethyl]piperidin-4-yl]-1-(3,5-difluorophenyl)-3,4-dimethyl-3,4-dihydroisoquinolin-6-amine is sourced from PubChem (CID 177143007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).