benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C36H33BrN6O5 — CID 86726859

IUPACbenzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESO=C(Nc1cc2ccc(Br)cc2nc1C(=O)Nc1cnccc1N1CCC[C@H](NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C36H33BrN6O5/c37-27-14-13-26-18-30(42-36(46)48-23-25-10-5-2-6-11-25)33(40-29(26)19-27)34(44)41-31-20-38-16-15-32(31)43-17-7-12-28(21-43)39-35(45)47-22-24-8-3-1-4-9-24/h1-6,8-11,13-16,18-20,28H,7,12,17,21-23H2,(H,39,45)(H,41,44)(H,42,46)/t28-/m0/s1
InChIKeyMOPJSHZJRLRKDX-NDEPHWFRSA-N
MW709.60 g/mol
LogP7.29
Rot. Bonds9

About benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 86726859) has the molecular formula C36H33BrN6O5 and a molecular weight of 709.60 g/mol. Its IUPAC name is benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID86726859
Molecular FormulaC36H33BrN6O5
Molecular Weight709.60 g/mol
Exact Mass708.17
IUPAC Namebenzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESO=C(Nc1cc2ccc(Br)cc2nc1C(=O)Nc1cnccc1N1CCC[C@H](NC(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C36H33BrN6O5/c37-27-14-13-26-18-30(42-36(46)48-23-25-10-5-2-6-11-25)33(40-29(26)19-27)34(44)41-31-20-38-16-15-32(31)43-17-7-12-28(21-43)39-35(45)47-22-24-8-3-1-4-9-24/h1-6,8-11,13-16,18-20,28H,7,12,17,21-23H2,(H,39,45)(H,41,44)(H,42,46)/t28-/m0/s1
InChIKeyMOPJSHZJRLRKDX-NDEPHWFRSA-N
XLogP7.29
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.60
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 86726859) is benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is O=C(Nc1cc2ccc(Br)cc2nc1C(=O)Nc1cnccc1N1CCC[C@H](NC(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is MOPJSHZJRLRKDX-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H33BrN6O5/c37-27-14-13-26-18-30(42-36(46)48-23-25-10-5-2-6-11-25)33(40-29(26)19-27)34(44)41-31-20-38-16-15-32(31)43-17-7-12-28(21-43)39-35(45)47-22-24-8-3-1-4-9-24/h1-6,8-11,13-16,18-20,28H,7,12,17,21-23H2,(H,39,45)(H,41,44)(H,42,46)/t28-/m0/s1.
What are the key properties of benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 709.60 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-bromo-2-[[4-[(3S)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 86726859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).