benzyl N-[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]carbamate

C39H41F3N6O6 — CID 86726912

IUPACbenzyl N-[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]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H41F3N6O6/c1-38(2,3)54-37(51)44-29-19-28(39(40,41)42)21-48(22-29)33-11-14-43-20-32(33)46-35(49)34-31(47-36(50)53-23-24-7-5-4-6-8-24)18-27-10-9-26(17-30(27)45-34)25-12-15-52-16-13-25/h4-12,14,17-18,20,28-29H,13,15-16,19,21-23H2,1-3H3,(H,44,51)(H,46,49)(H,47,50)/t28-,29+/m1/s1
InChIKeyMKGACRHCKRDOKG-WDYNHAJCSA-N
MW746.79 g/mol
LogP7.72
Rot. Bonds8

About benzyl N-[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]carbamate

benzyl N-[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]carbamate (PubChem CID 86726912) has the molecular formula C39H41F3N6O6 and a molecular weight of 746.79 g/mol. Its IUPAC name is benzyl N-[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]carbamate.

Molecular Properties

Compound Namebenzyl N-[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]carbamate
PubChem CID86726912
Molecular FormulaC39H41F3N6O6
Molecular Weight746.79 g/mol
Exact Mass746.30
IUPAC Namebenzyl N-[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]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H41F3N6O6/c1-38(2,3)54-37(51)44-29-19-28(39(40,41)42)21-48(22-29)33-11-14-43-20-32(33)46-35(49)34-31(47-36(50)53-23-24-7-5-4-6-8-24)18-27-10-9-26(17-30(27)45-34)25-12-15-52-16-13-25/h4-12,14,17-18,20,28-29H,13,15-16,19,21-23H2,1-3H3,(H,44,51)(H,46,49)(H,47,50)/t28-,29+/m1/s1
InChIKeyMKGACRHCKRDOKG-WDYNHAJCSA-N
XLogP7.72
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.79
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl N-[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]carbamate with MolForge

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Related Compounds

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benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(quinolin-7-ylformamido)pentanamido]-4-oxopyrrolidin-1-yl}pentan-2-yl]carbamate
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CID 91937628
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CID 91937653
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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]carbamate?
The IUPAC name of benzyl N-[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]carbamate (CID 86726912) is benzyl N-[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]carbamate.
What is the SMILES notation for benzyl N-[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]carbamate?
The canonical SMILES for benzyl N-[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]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[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]carbamate?
The InChIKey is MKGACRHCKRDOKG-WDYNHAJCSA-N. The full InChI is InChI=1S/C39H41F3N6O6/c1-38(2,3)54-37(51)44-29-19-28(39(40,41)42)21-48(22-29)33-11-14-43-20-32(33)46-35(49)34-31(47-36(50)53-23-24-7-5-4-6-8-24)18-27-10-9-26(17-30(27)45-34)25-12-15-52-16-13-25/h4-12,14,17-18,20,28-29H,13,15-16,19,21-23H2,1-3H3,(H,44,51)(H,46,49)(H,47,50)/t28-,29+/m1/s1.
What are the key properties of benzyl N-[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]carbamate?
benzyl N-[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]carbamate has a molecular weight of 746.79 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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]carbamate is sourced from PubChem (CID 86726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).