tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C31H35N5O5 — CID 146492674

IUPACtert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CC(NC(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)41-30(38)36-15-14-22(33-29(37)40-19-20-10-6-5-7-11-20)17-26(36)27-32-18-25(34-27)23-16-21-12-8-9-13-24(21)35-28(23)39-4/h5-13,16,18,22,26H,14-15,17,19H2,1-4H3,(H,32,34)(H,33,37)/t22?,26-/m0/s1
InChIKeyWPIDIGMDUZJRLY-XGCAABAXSA-N
MW557.65 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 146492674) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID146492674
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Nametert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CC(NC(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)41-30(38)36-15-14-22(33-29(37)40-19-20-10-6-5-7-11-20)17-26(36)27-32-18-25(34-27)23-16-21-12-8-9-13-24(21)35-28(23)39-4/h5-13,16,18,22,26H,14-15,17,19H2,1-4H3,(H,32,34)(H,33,37)/t22?,26-/m0/s1
InChIKeyWPIDIGMDUZJRLY-XGCAABAXSA-N
XLogP6.00
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 146492674) is tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc([C@@H]2CC(NC(=O)OCc3ccccc3)CCN2C(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is WPIDIGMDUZJRLY-XGCAABAXSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2,3)41-30(38)36-15-14-22(33-29(37)40-19-20-10-6-5-7-11-20)17-26(36)27-32-18-25(34-27)23-16-21-12-8-9-13-24(21)35-28(23)39-4/h5-13,16,18,22,26H,14-15,17,19H2,1-4H3,(H,32,34)(H,33,37)/t22?,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 146492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).