tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate

C26H37N3O4 — CID 68641797

IUPACtert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate
SMILESCC(C)n1c(=O)c(C(=O)N[C@H]2CCCC[C@H](N(C)C(=O)OC(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C26H37N3O4/c1-17(2)29-22-14-10-7-11-18(22)15-21(24(29)31)23(30)27-19-12-8-9-13-20(16-19)28(6)25(32)33-26(3,4)5/h7,10-11,14-15,17,19-20H,8-9,12-13,16H2,1-6H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyOUAADLQYESUINX-PMACEKPBSA-N
MW455.60 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate

tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate (PubChem CID 68641797) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate
PubChem CID68641797
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate
SMILESCC(C)n1c(=O)c(C(=O)N[C@H]2CCCC[C@H](N(C)C(=O)OC(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C26H37N3O4/c1-17(2)29-22-14-10-7-11-18(22)15-21(24(29)31)23(30)27-19-12-8-9-13-20(16-19)28(6)25(32)33-26(3,4)5/h7,10-11,14-15,17,19-20H,8-9,12-13,16H2,1-6H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyOUAADLQYESUINX-PMACEKPBSA-N
XLogP4.88
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate (CID 68641797) is tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate is CC(C)n1c(=O)c(C(=O)N[C@H]2CCCC[C@H](N(C)C(=O)OC(C)(C)C)C2)cc2ccccc21.
What is the InChIKey of tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate?
The InChIKey is OUAADLQYESUINX-PMACEKPBSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-17(2)29-22-14-10-7-11-18(22)15-21(24(29)31)23(30)27-19-12-8-9-13-20(16-19)28(6)25(32)33-26(3,4)5/h7,10-11,14-15,17,19-20H,8-9,12-13,16H2,1-6H3,(H,27,30)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate?
tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S,3S)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]cycloheptyl]carbamate is sourced from PubChem (CID 68641797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).