tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate

C22H25ClN4O2 — CID 123948903

IUPACtert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1NCc1ccccn1
InChIInChI=1S/C22H25ClN4O2/c1-14(26-21(28)29-22(2,3)4)17-12-15-8-7-10-18(23)19(15)27-20(17)25-13-16-9-5-6-11-24-16/h5-12,14H,13H2,1-4H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyMQGGYZVBXLFKPH-AWEZNQCLSA-N
MW412.92 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate (PubChem CID 123948903) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
PubChem CID123948903
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Nametert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1NCc1ccccn1
InChIInChI=1S/C22H25ClN4O2/c1-14(26-21(28)29-22(2,3)4)17-12-15-8-7-10-18(23)19(15)27-20(17)25-13-16-9-5-6-11-24-16/h5-12,14H,13H2,1-4H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyMQGGYZVBXLFKPH-AWEZNQCLSA-N
XLogP5.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
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tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
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tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
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1-[8-chloro-2-[methyl(pyridin-2-yl)amino]quinolin-3-yl]ethylcarbamic acid
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tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
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[(1S)-1-[8-chloro-2-[[(2S)-oxolan-2-yl]methylamino]quinolin-3-yl]ethyl]carbamic acid
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[(1S)-1-[8-chloro-2-[[(2R)-oxolan-2-yl]methylamino]quinolin-3-yl]ethyl]carbamic acid
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1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
CID 46871540
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate (CID 123948903) is tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cc2cccc(Cl)c2nc1NCc1ccccn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate?
The InChIKey is MQGGYZVBXLFKPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14(26-21(28)29-22(2,3)4)17-12-15-8-7-10-18(23)19(15)27-20(17)25-13-16-9-5-6-11-24-16/h5-12,14H,13H2,1-4H3,(H,25,27)(H,26,28)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate has a molecular weight of 412.92 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 123948903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).