[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate

C29H35N3O5 — CID 156700519

IUPAC[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate
SMILESCC(C(=O)Nc1cccc2cccnc12)C(OC(=O)C(C)(C)C)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-18(25(33)31-22-16-10-12-19-13-11-17-30-23(19)22)24(36-26(34)28(2,3)4)20-14-8-9-15-21(20)32-27(35)37-29(5,6)7/h8-18,24H,1-7H3,(H,31,33)(H,32,35)
InChIKeyHXQFEWXGFPAAPW-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.49
Rot. Bonds6

About [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate

[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate (PubChem CID 156700519) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate
PubChem CID156700519
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate
SMILESCC(C(=O)Nc1cccc2cccnc12)C(OC(=O)C(C)(C)C)c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O5/c1-18(25(33)31-22-16-10-12-19-13-11-17-30-23(19)22)24(36-26(34)28(2,3)4)20-14-8-9-15-21(20)32-27(35)37-29(5,6)7/h8-18,24H,1-7H3,(H,31,33)(H,32,35)
InChIKeyHXQFEWXGFPAAPW-UHFFFAOYSA-N
XLogP6.49
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-(2-propan-2-ylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108968465
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
2-ethyl-2,3-dimethyl-N-quinolin-8-ylbutanamide
CID 132522019
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
(2S)-2-(3-methylphenoxy)-N-quinolin-8-ylpropanamide
CID 8781732
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate (CID 156700519) is [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate is CC(C(=O)Nc1cccc2cccnc12)C(OC(=O)C(C)(C)C)c1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate?
The InChIKey is HXQFEWXGFPAAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18(25(33)31-22-16-10-12-19-13-11-17-30-23(19)22)24(36-26(34)28(2,3)4)20-14-8-9-15-21(20)32-27(35)37-29(5,6)7/h8-18,24H,1-7H3,(H,31,33)(H,32,35).
What are the key properties of [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate?
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate has a molecular weight of 505.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-3-(quinolin-8-ylamino)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 156700519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).