[1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

C70H74F6N12O10 — CID 123559318

About [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

[1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 123559318) has the molecular formula C70H74F6N12O10 and a molecular weight of 1357.42 g/mol. Its IUPAC name is [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
• PubChem CID: 123559318
• Molecular Formula: C70H74F6N12O10
• Molecular Weight: 1357.42 g/mol
• Exact Mass: 1356.56
• IUPAC Name: [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccc(CC(C)(C)OC(=O)NC3CC(C(F)(F)F)CN(c4ccncc4NC(=O)c4nc5cc(C6=CCOCC6)ccc5cc4N)C3)cc2)C1
• InChI: InChI=1S/C70H74F6N12O10/c1-67(2,3)97-65(92)80-50-30-48(69(71,72)73)35-87(37-50)59-15-21-79-34-57(59)85-63(90)61-55(29-47-13-11-45(28-54(47)83-61)43-18-24-95-25-19-43)86-64(91)96-39-41-8-6-40(7-9-41)32-68(4,5)98-66(93)81-51-31-49(70(74,75)76)36-88(38-51)58-14-20-78-33-56(58)84-62(89)60-52(77)26-46-12-10-44(27-53(46)82-60)42-16-22-94-23-17-42/h6-16,18,20-21,26-29,33-34,48-51H,17,19,22-25,30-32,35-39,77H2,1-5H3,(H,80,92)(H,81,93)(H,84,89)(H,85,90)(H,86,91)
• InChIKey: ILGCBUNWOKZYNT-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 275.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.42
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?

The IUPAC name of [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 123559318) is [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.

What is the SMILES notation for [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?

The canonical SMILES for [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccc(CC(C)(C)OC(=O)NC3CC(C(F)(F)F)CN(c4ccncc4NC(=O)c4nc5cc(C6=CCOCC6)ccc5cc4N)C3)cc2)C1.

What is the InChIKey of [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?

The InChIKey is ILGCBUNWOKZYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74F6N12O10/c1-67(2,3)97-65(92)80-50-30-48(69(71,72)73)35-87(37-50)59-15-21-79-34-57(59)85-63(90)61-55(29-47-13-11-45(28-54(47)83-61)43-18-24-95-25-19-43)86-64(91)96-39-41-8-6-40(7-9-41)32-68(4,5)98-66(93)81-51-31-49(70(74,75)76)36-88(38-51)58-14-20-78-33-56(58)84-62(89)60-52(77)26-46-12-10-44(27-53(46)82-60)42-16-22-94-23-17-42/h6-16,18,20-21,26-29,33-34,48-51H,17,19,22-25,30-32,35-39,77H2,1-5H3,(H,80,92)(H,81,93)(H,84,89)(H,85,90)(H,86,91).

What are the key properties of [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?

[1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 1357.42 g/mol, XLogP of 12.80, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] N-[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123559318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).