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

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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).