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

C41H50N6O5 — CID 159979567

IUPACtert-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
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H50N6O5/c1-28-19-30(20-38(49)52-41(2,3)4)26-47(25-28)36-13-14-42-24-32(36)22-37(48)39-35(44-40(50)51-27-29-9-7-6-8-10-29)21-31-11-12-33(23-34(31)43-39)46-17-15-45(5)16-18-46/h6-14,21,23-24,28,30H,15-20,22,25-27H2,1-5H3,(H,44,50)/t28-,30-/m1/s1
InChIKeyOFOTYHMIMYVRRS-PQHLKRTFSA-N
MW706.89 g/mol
LogP6.75
Rot. Bonds10

About 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

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 (PubChem CID 159979567) has the molecular formula C41H50N6O5 and a molecular weight of 706.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159979567
Molecular FormulaC41H50N6O5
Molecular Weight706.89 g/mol
Exact Mass706.38
IUPAC Nametert-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
SMILESC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H50N6O5/c1-28-19-30(20-38(49)52-41(2,3)4)26-47(25-28)36-13-14-42-24-32(36)22-37(48)39-35(44-40(50)51-27-29-9-7-6-8-10-29)21-31-11-12-33(23-34(31)43-39)46-17-15-45(5)16-18-46/h6-14,21,23-24,28,30H,15-20,22,25-27H2,1-5H3,(H,44,50)/t28-,30-/m1/s1
InChIKeyOFOTYHMIMYVRRS-PQHLKRTFSA-N
XLogP6.75
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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-[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
tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726970
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2nc3cc(N4CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is OFOTYHMIMYVRRS-PQHLKRTFSA-N. The full InChI is InChI=1S/C41H50N6O5/c1-28-19-30(20-38(49)52-41(2,3)4)26-47(25-28)36-13-14-42-24-32(36)22-37(48)39-35(44-40(50)51-27-29-9-7-6-8-10-29)21-31-11-12-33(23-34(31)43-39)46-17-15-45(5)16-18-46/h6-14,21,23-24,28,30H,15-20,22,25-27H2,1-5H3,(H,44,50)/t28-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 706.89 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159979567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).