benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate

C37H42BrN7O6 — CID 123543798

IUPACbenzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate
SMILESCOC(=O)NC1C(C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2/N=C(\C)OCc2ccccc2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H42BrN7O6/c1-22-19-45(20-30(32(22)44-35(47)49-6)43-36(48)51-37(3,4)5)31-14-15-39-18-29(31)42-34(46)33-28(16-25-12-13-26(38)17-27(25)41-33)40-23(2)50-21-24-10-8-7-9-11-24/h7-18,22,30,32H,19-21H2,1-6H3,(H,42,46)(H,43,48)(H,44,47)/b40-23+
InChIKeyACVIZRCDOMZZCE-ZXTCRCEHSA-N
MW760.69 g/mol
LogP6.99
Rot. Bonds8

About benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate

benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate (PubChem CID 123543798) has the molecular formula C37H42BrN7O6 and a molecular weight of 760.69 g/mol. Its IUPAC name is benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate.

Molecular Properties

Compound Namebenzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate
PubChem CID123543798
Molecular FormulaC37H42BrN7O6
Molecular Weight760.69 g/mol
Exact Mass759.24
IUPAC Namebenzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate
SMILESCOC(=O)NC1C(C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2/N=C(\C)OCc2ccccc2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H42BrN7O6/c1-22-19-45(20-30(32(22)44-35(47)49-6)43-36(48)51-37(3,4)5)31-14-15-39-18-29(31)42-34(46)33-28(16-25-12-13-26(38)17-27(25)41-33)40-23(2)50-21-24-10-8-7-9-11-24/h7-18,22,30,32H,19-21H2,1-6H3,(H,42,46)(H,43,48)(H,44,47)/b40-23+
InChIKeyACVIZRCDOMZZCE-ZXTCRCEHSA-N
XLogP6.99
TPSA156.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.69
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl [(3S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-6-fluoro-7-vinylquinolin-2-yl)carbonyl]amino}pyridin-4-yl)piperidin-3-yl]carbamate
CID 86726866
benzyl {2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726901
Benzyl {2-[({4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726902
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(4-methylpiperazin-1-yl)quinolin-3-yl]carbamate
CID 86726907
Benzyl {7-bromo-2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]quinolin-3-yl}carbamate
CID 86726911
benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3,6-dihydro-2H-pyran-4-yl)quinolin-3-yl]carbamate
CID 86726912
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 86726924
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279655
[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279657
[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
CID 90279700
[7-bromo-2-[[4-[(3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90280967

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate?
The IUPAC name of benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate (CID 123543798) is benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate.
What is the SMILES notation for benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate?
The canonical SMILES for benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate is COC(=O)NC1C(C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2/N=C(\C)OCc2ccccc2)CC1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate?
The InChIKey is ACVIZRCDOMZZCE-ZXTCRCEHSA-N. The full InChI is InChI=1S/C37H42BrN7O6/c1-22-19-45(20-30(32(22)44-35(47)49-6)43-36(48)51-37(3,4)5)31-14-15-39-18-29(31)42-34(46)33-28(16-25-12-13-26(38)17-27(25)41-33)40-23(2)50-21-24-10-8-7-9-11-24/h7-18,22,30,32H,19-21H2,1-6H3,(H,42,46)(H,43,48)(H,44,47)/b40-23+.
What are the key properties of benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate?
benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate has a molecular weight of 760.69 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-bromo-2-[[4-[4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]ethanimidate is sourced from PubChem (CID 123543798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).