tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate

C41H47N5O6 — CID 159485959

IUPACtert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H47N5O6/c1-27-18-29(19-38(49)52-41(2,3)4)25-45(24-27)35-15-16-42-23-31(35)21-36(47)39-34(44-40(50)51-26-28-10-6-5-7-11-28)20-30-13-14-32(22-33(30)43-39)46-17-9-8-12-37(46)48/h5-7,10-11,13-16,20,22-23,27,29H,8-9,12,17-19,21,24-26H2,1-4H3,(H,44,50)/t27-,29-/m1/s1
InChIKeyLXOUHBZXIUSCDC-XRKRLSELSA-N
MW705.86 g/mol
LogP7.51
Rot. Bonds10

About tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate

tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate (PubChem CID 159485959) has the molecular formula C41H47N5O6 and a molecular weight of 705.86 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
PubChem CID159485959
Molecular FormulaC41H47N5O6
Molecular Weight705.86 g/mol
Exact Mass705.35
IUPAC Nametert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H47N5O6/c1-27-18-29(19-38(49)52-41(2,3)4)25-45(24-27)35-15-16-42-23-31(35)21-36(47)39-34(44-40(50)51-26-28-10-6-5-7-11-28)20-30-13-14-32(22-33(30)43-39)46-17-9-8-12-37(46)48/h5-7,10-11,13-16,20,22-23,27,29H,8-9,12,17-19,21,24-26H2,1-4H3,(H,44,50)/t27-,29-/m1/s1
InChIKeyLXOUHBZXIUSCDC-XRKRLSELSA-N
XLogP7.51
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 159979567
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
CID 86726938
tert-butyl 2-[(3R,4S,5S)-5-methyl-1-[3-[2-[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]-4-(triazol-1-yl)piperidin-3-yl]acetate
CID 147153011
tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726905
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 144668452
benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
CID 123329599
4-[3-amino-2-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]morpholin-3-one
CID 157144530
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
CID 86726943
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 144668435
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
CID 86726907
tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate
CID 158083336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate (CID 159485959) is tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate is C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is LXOUHBZXIUSCDC-XRKRLSELSA-N. The full InChI is InChI=1S/C41H47N5O6/c1-27-18-29(19-38(49)52-41(2,3)4)25-45(24-27)35-15-16-42-23-31(35)21-36(47)39-34(44-40(50)51-26-28-10-6-5-7-11-28)20-30-13-14-32(22-33(30)43-39)46-17-9-8-12-37(46)48/h5-7,10-11,13-16,20,22-23,27,29H,8-9,12,17-19,21,24-26H2,1-4H3,(H,44,50)/t27-,29-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 705.86 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-oxo-2-[7-(2-oxopiperidin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]ethyl]-4-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 159485959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).