N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide

C29H36N4O3 — CID 155127371

IUPACN-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide
SMILESCc1cccc(C)c1-c1ccnc2cc(O[C@H](C)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)ccc12
InChIInChI=1S/C29H36N4O3/c1-19-8-7-9-20(2)26(19)24-12-13-30-25-18-22(10-11-23(24)25)36-21(3)27(34)32-14-16-33(17-15-32)28(35)31-29(4,5)6/h7-13,18,21H,14-17H2,1-6H3,(H,31,35)/t21-/m1/s1
InChIKeyMMJDVBBAHRQCLQ-OAQYLSRUSA-N
MW488.63 g/mol
LogP4.94
Rot. Bonds4

About N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide

N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide (PubChem CID 155127371) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide
PubChem CID155127371
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide
SMILESCc1cccc(C)c1-c1ccnc2cc(O[C@H](C)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)ccc12
InChIInChI=1S/C29H36N4O3/c1-19-8-7-9-20(2)26(19)24-12-13-30-25-18-22(10-11-23(24)25)36-21(3)27(34)32-14-16-33(17-15-32)28(35)31-29(4,5)6/h7-13,18,21H,14-17H2,1-6H3,(H,31,35)/t21-/m1/s1
InChIKeyMMJDVBBAHRQCLQ-OAQYLSRUSA-N
XLogP4.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-2-[4-(4-fluoro-2,6-dimethylphenyl)quinolin-7-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 155127647
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 155694760
2-[4-(2-bromophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 170264478
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one;formic acid
CID 155694759
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 155127340
2-[1-[2-[4-(2-chlorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-4-yl]acetic acid
CID 155127773
(3S)-1-[(2R)-2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 155127770
[(3S)-1-[(2R)-2-[4-(4-fluoro-2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 155694793
ethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]pyrrolidin-3-yl]acetate
CID 155141286
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
CID 155127807
2-[(3R)-1-[(2R)-2-[4-[2-(dimethylamino)phenyl]quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127467
methyl (3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 155141126

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide (CID 155127371) is N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide is Cc1cccc(C)c1-c1ccnc2cc(O[C@H](C)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)ccc12.
What is the InChIKey of N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide?
The InChIKey is MMJDVBBAHRQCLQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19-8-7-9-20(2)26(19)24-12-13-30-25-18-22(10-11-23(24)25)36-21(3)27(34)32-14-16-33(17-15-32)28(35)31-29(4,5)6/h7-13,18,21H,14-17H2,1-6H3,(H,31,35)/t21-/m1/s1.
What are the key properties of N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2R)-2-[4-(2,6-dimethylphenyl)quinolin-7-yl]oxypropanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 155127371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).