benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C39H45F3N8O5 — CID 121333763

IUPACbenzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESCN1CCN(c2ccc3cc(N(Cc4ccccc4)C(=O)O)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C39H45F3N8O5/c1-38(2,3)55-36(52)44-28-19-27(39(40,41)42)23-49(24-28)32-12-13-43-21-31(32)46-35(51)34-33(50(37(53)54)22-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)48-16-14-47(4)15-17-48/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,52)(H,46,51)(H,53,54)/t27-,28+/m1/s1
InChIKeyAFWFEGVHSGRHEU-IZLXSDGUSA-N
MW762.83 g/mol
LogP6.60
Rot. Bonds8

About benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (PubChem CID 121333763) has the molecular formula C39H45F3N8O5 and a molecular weight of 762.83 g/mol. Its IUPAC name is benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
PubChem CID121333763
Molecular FormulaC39H45F3N8O5
Molecular Weight762.83 g/mol
Exact Mass762.35
IUPAC Namebenzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESCN1CCN(c2ccc3cc(N(Cc4ccccc4)C(=O)O)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C39H45F3N8O5/c1-38(2,3)55-36(52)44-28-19-27(39(40,41)42)23-49(24-28)32-12-13-43-21-31(32)46-35(51)34-33(50(37(53)54)22-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)48-16-14-47(4)15-17-48/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,52)(H,46,51)(H,53,54)/t27-,28+/m1/s1
InChIKeyAFWFEGVHSGRHEU-IZLXSDGUSA-N
XLogP6.60
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The IUPAC name of benzyl-[7-(4-methylpiperazin-1-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 121333763) is benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is CN1CCN(c2ccc3cc(N(Cc4ccccc4)C(=O)O)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1.
What is the InChIKey of benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The InChIKey is AFWFEGVHSGRHEU-IZLXSDGUSA-N. The full InChI is InChI=1S/C39H45F3N8O5/c1-38(2,3)55-36(52)44-28-19-27(39(40,41)42)23-49(24-28)32-12-13-43-21-31(32)46-35(51)34-33(50(37(53)54)22-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)48-16-14-47(4)15-17-48/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,52)(H,46,51)(H,53,54)/t27-,28+/m1/s1.
What are the key properties of benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid has a molecular weight of 762.83 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is sourced from PubChem (CID 121333763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).