N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide

C41H50N10O5 — CID 129086288

IUPACN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C41H50N10O5/c1-27-22-29(23-30-26-44-48-36(27)30)25-34(46-39(54)51-16-10-41(11-17-51)32-4-2-3-5-33(32)47-40(55)56-41)37(52)45-35(24-28-6-12-42-13-7-28)38(53)50-20-18-49(19-21-50)31-8-14-43-15-9-31/h2-5,8-9,14-15,22-23,26,28,34-35,42H,6-7,10-13,16-21,24-25H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,47,55)/t34-,35+/m1/s1
InChIKeySMXRGIVBHHOYDR-GPOMZPHUSA-N
MW762.92 g/mol
LogP3.66
Rot. Bonds9

About N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 129086288) has the molecular formula C41H50N10O5 and a molecular weight of 762.92 g/mol. Its IUPAC name is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID129086288
Molecular FormulaC41H50N10O5
Molecular Weight762.92 g/mol
Exact Mass762.40
IUPAC NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIInChI=1S/C41H50N10O5/c1-27-22-29(23-30-26-44-48-36(27)30)25-34(46-39(54)51-16-10-41(11-17-51)32-4-2-3-5-33(32)47-40(55)56-41)37(52)45-35(24-28-6-12-42-13-7-28)38(53)50-20-18-49(19-21-50)31-8-14-43-15-9-31/h2-5,8-9,14-15,22-23,26,28,34-35,42H,6-7,10-13,16-21,24-25H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,47,55)/t34-,35+/m1/s1
InChIKeySMXRGIVBHHOYDR-GPOMZPHUSA-N
XLogP3.66
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.92
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (CID 129086288) is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.
What is the InChIKey of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is SMXRGIVBHHOYDR-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H50N10O5/c1-27-22-29(23-30-26-44-48-36(27)30)25-34(46-39(54)51-16-10-41(11-17-51)32-4-2-3-5-33(32)47-40(55)56-41)37(52)45-35(24-28-6-12-42-13-7-28)38(53)50-20-18-49(19-21-50)31-8-14-43-15-9-31/h2-5,8-9,14-15,22-23,26,28,34-35,42H,6-7,10-13,16-21,24-25H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,47,55)/t34-,35+/m1/s1.
What are the key properties of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 762.92 g/mol, XLogP of 3.66, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 129086288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).