ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid

C39H43N5O5 — CID 66757343

IUPACethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid
SMILESCCN(C(=O)O)C1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5ccccc5)ccc4NC(=O)OC(C)(C)C)cn3)CC2)c2ccccc21
InChIInChI=1S/C39H43N5O5/c1-5-44(37(47)48)33-24-39(30-14-10-9-13-29(30)33)19-21-43(22-20-39)34-18-16-28(25-40-34)35(45)41-32-23-27(26-11-7-6-8-12-26)15-17-31(32)42-36(46)49-38(2,3)4/h6-18,23,25,33H,5,19-22,24H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)
InChIKeyDJHOLAXVELSZNS-UHFFFAOYSA-N
MW661.80 g/mol
LogP8.33
Rot. Bonds7

About ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid

ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid (PubChem CID 66757343) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid
PubChem CID66757343
Molecular FormulaC39H43N5O5
Molecular Weight661.80 g/mol
Exact Mass661.33
IUPAC Nameethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid
SMILESCCN(C(=O)O)C1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5ccccc5)ccc4NC(=O)OC(C)(C)C)cn3)CC2)c2ccccc21
InChIInChI=1S/C39H43N5O5/c1-5-44(37(47)48)33-24-39(30-14-10-9-13-29(30)33)19-21-43(22-20-39)34-18-16-28(25-40-34)35(45)41-32-23-27(26-11-7-6-8-12-26)15-17-31(32)42-36(46)49-38(2,3)4/h6-18,23,25,33H,5,19-22,24H2,1-4H3,(H,41,45)(H,42,46)(H,47,48)
InChIKeyDJHOLAXVELSZNS-UHFFFAOYSA-N
XLogP8.33
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid?
The IUPAC name of ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid (CID 66757343) is ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid.
What is the SMILES notation for ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid?
The canonical SMILES for ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid is CCN(C(=O)O)C1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5ccccc5)ccc4NC(=O)OC(C)(C)C)cn3)CC2)c2ccccc21.
What is the InChIKey of ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid?
The InChIKey is DJHOLAXVELSZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5/c1-5-44(37(47)48)33-24-39(30-14-10-9-13-29(30)33)19-21-43(22-20-39)34-18-16-28(25-40-34)35(45)41-32-23-27(26-11-7-6-8-12-26)15-17-31(32)42-36(46)49-38(2,3)4/h6-18,23,25,33H,5,19-22,24H2,1-4H3,(H,41,45)(H,42,46)(H,47,48).
What are the key properties of ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid?
ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid has a molecular weight of 661.80 g/mol, XLogP of 8.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1'-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamic acid is sourced from PubChem (CID 66757343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).