[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate

C40H43ClN6O6 — CID 68761718

IUPAC[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
SMILESC[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CC4(CCN(Cc5ccccc5)CC4)c4c3ccc(Cl)c4CNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C40H43ClN6O6/c1-25-20-32(52-37(48)27-10-12-28(13-11-27)47(50)51)35-33(25)36(44-24-43-35)46-23-40(16-18-45(19-17-40)22-26-8-6-5-7-9-26)34-29(30(41)14-15-31(34)46)21-42-38(49)53-39(2,3)4/h5-15,24-25,32H,16-23H2,1-4H3,(H,42,49)/t25-,32-/m1/s1
InChIKeyMKWRQCKRICLBOM-NLGDKJDOSA-N
MW739.27 g/mol
LogP8.15
Rot. Bonds8

About [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate

[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate (PubChem CID 68761718) has the molecular formula C40H43ClN6O6 and a molecular weight of 739.27 g/mol. Its IUPAC name is [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
PubChem CID68761718
Molecular FormulaC40H43ClN6O6
Molecular Weight739.27 g/mol
Exact Mass738.29
IUPAC Name[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate
SMILESC[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CC4(CCN(Cc5ccccc5)CC4)c4c3ccc(Cl)c4CNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C40H43ClN6O6/c1-25-20-32(52-37(48)27-10-12-28(13-11-27)47(50)51)35-33(25)36(44-24-43-35)46-23-40(16-18-45(19-17-40)22-26-8-6-5-7-9-26)34-29(30(41)14-15-31(34)46)21-42-38(49)53-39(2,3)4/h5-15,24-25,32H,16-23H2,1-4H3,(H,42,49)/t25-,32-/m1/s1
InChIKeyMKWRQCKRICLBOM-NLGDKJDOSA-N
XLogP8.15
TPSA140.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.27
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The IUPAC name of [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate (CID 68761718) is [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The canonical SMILES for [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate is C[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc(N3CC4(CCN(Cc5ccccc5)CC4)c4c3ccc(Cl)c4CNC(=O)OC(C)(C)C)c21.
What is the InChIKey of [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
The InChIKey is MKWRQCKRICLBOM-NLGDKJDOSA-N. The full InChI is InChI=1S/C40H43ClN6O6/c1-25-20-32(52-37(48)27-10-12-28(13-11-27)47(50)51)35-33(25)36(44-24-43-35)46-23-40(16-18-45(19-17-40)22-26-8-6-5-7-9-26)34-29(30(41)14-15-31(34)46)21-42-38(49)53-39(2,3)4/h5-15,24-25,32H,16-23H2,1-4H3,(H,42,49)/t25-,32-/m1/s1.
What are the key properties of [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate?
[(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate has a molecular weight of 739.27 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-4-[1'-benzyl-5-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 68761718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).