tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate

C22H29N3O5 — CID 68699602

IUPACtert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate
SMILESCOc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)c2n1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)24-15-10-8-14(12-17(15)26)20(27)23-16-7-5-6-13-9-11-18(29-4)25-19(13)16/h5-7,9,11,14-15,17,26H,8,10,12H2,1-4H3,(H,23,27)(H,24,28)/t14-,15-,17+/m1/s1
InChIKeyOARJYZRMYADOJA-INMHGKMJSA-N
MW415.49 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate (PubChem CID 68699602) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate
PubChem CID68699602
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate
SMILESCOc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)c2n1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)24-15-10-8-14(12-17(15)26)20(27)23-16-7-5-6-13-9-11-18(29-4)25-19(13)16/h5-7,9,11,14-15,17,26H,8,10,12H2,1-4H3,(H,23,27)(H,24,28)/t14-,15-,17+/m1/s1
InChIKeyOARJYZRMYADOJA-INMHGKMJSA-N
XLogP3.24
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate with MolForge

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(2-methoxyquinolin-8-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90149690
tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-methylcyclohexyl]carbamate
CID 154537617
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
tert-butyl N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydrophenanthren-2-yl]carbamate
CID 22843619
trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate (CID 68699602) is tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate is COc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C3)c2n1.
What is the InChIKey of tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate?
The InChIKey is OARJYZRMYADOJA-INMHGKMJSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)24-15-10-8-14(12-17(15)26)20(27)23-16-7-5-6-13-9-11-18(29-4)25-19(13)16/h5-7,9,11,14-15,17,26H,8,10,12H2,1-4H3,(H,23,27)(H,24,28)/t14-,15-,17+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,4R)-2-hydroxy-4-[(2-methoxyquinolin-8-yl)carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 68699602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).