[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C35H44N6O5 — CID 59258414

IUPAC[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H44N6O5/c1-23-19-24(20-27-22-36-38-31(23)27)21-30(32(42)40-15-9-26(10-16-40)25-7-13-39(2)14-8-25)45-34(44)41-17-11-35(12-18-41)28-5-3-4-6-29(28)37-33(43)46-35/h3-6,19-20,22,25-26,30H,7-18,21H2,1-2H3,(H,36,38)(H,37,43)/t30-/m1/s1
InChIKeyXNCZGOTUCSZHRM-SSEXGKCCSA-N
MW628.77 g/mol
LogP5.05
Rot. Bonds5

About [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 59258414) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID59258414
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Name[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H44N6O5/c1-23-19-24(20-27-22-36-38-31(23)27)21-30(32(42)40-15-9-26(10-16-40)25-7-13-39(2)14-8-25)45-34(44)41-17-11-35(12-18-41)28-5-3-4-6-29(28)37-33(43)46-35/h3-6,19-20,22,25-26,30H,7-18,21H2,1-2H3,(H,36,38)(H,37,43)/t30-/m1/s1
InChIKeyXNCZGOTUCSZHRM-SSEXGKCCSA-N
XLogP5.05
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 58977070
[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
CID 59424348
[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate;[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 158523065
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258396
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
CID 59258190
[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 143117182
3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal
CID 143060986
[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609849
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59258073
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 157491919
[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 68609664

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 59258414) is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cn[nH]c12.
What is the InChIKey of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is XNCZGOTUCSZHRM-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-23-19-24(20-27-22-36-38-31(23)27)21-30(32(42)40-15-9-26(10-16-40)25-7-13-39(2)14-8-25)45-34(44)41-17-11-35(12-18-41)28-5-3-4-6-29(28)37-33(43)46-35/h3-6,19-20,22,25-26,30H,7-18,21H2,1-2H3,(H,36,38)(H,37,43)/t30-/m1/s1.
What are the key properties of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 628.77 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59258414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).