benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C34H37BrN6O5 — CID 86726913

IUPACbenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H37BrN6O5/c1-21-14-25(37-33(44)46-34(2,3)4)19-41(18-21)29-12-13-36-17-28(29)39-31(42)30-27(15-23-10-11-24(35)16-26(23)38-30)40-32(43)45-20-22-8-6-5-7-9-22/h5-13,15-17,21,25H,14,18-20H2,1-4H3,(H,37,44)(H,39,42)(H,40,43)/t21-,25+/m1/s1
InChIKeyVFVDKHRUHMQXTR-BWKNWUBXSA-N
MW689.61 g/mol
LogP7.13
Rot. Bonds7

About benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 86726913) has the molecular formula C34H37BrN6O5 and a molecular weight of 689.61 g/mol. Its IUPAC name is benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID86726913
Molecular FormulaC34H37BrN6O5
Molecular Weight689.61 g/mol
Exact Mass688.20
IUPAC Namebenzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H37BrN6O5/c1-21-14-25(37-33(44)46-34(2,3)4)19-41(18-21)29-12-13-36-17-28(29)39-31(42)30-27(15-23-10-11-24(35)16-26(23)38-30)40-32(43)45-20-22-8-6-5-7-9-22/h5-13,15-17,21,25H,14,18-20H2,1-4H3,(H,37,44)(H,39,42)(H,40,43)/t21-,25+/m1/s1
InChIKeyVFVDKHRUHMQXTR-BWKNWUBXSA-N
XLogP7.13
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 86726913) is benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is VFVDKHRUHMQXTR-BWKNWUBXSA-N. The full InChI is InChI=1S/C34H37BrN6O5/c1-21-14-25(37-33(44)46-34(2,3)4)19-41(18-21)29-12-13-36-17-28(29)39-31(42)30-27(15-23-10-11-24(35)16-26(23)38-30)40-32(43)45-20-22-8-6-5-7-9-22/h5-13,15-17,21,25H,14,18-20H2,1-4H3,(H,37,44)(H,39,42)(H,40,43)/t21-,25+/m1/s1.
What are the key properties of benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-bromo-2-[[4-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 689.61 g/mol, XLogP of 7.13, 7 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-[(3R,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 86726913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).