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

C33H36N8O4 — CID 11307994

IUPACN-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccccn3)CC2)cc2cn[nH]c12
InChIInChI=1S/C33H36N8O4/c1-22-18-23(19-24-21-35-38-29(22)24)20-27(30(42)40-16-14-39(15-17-40)28-8-4-5-11-34-28)36-31(43)41-12-9-33(10-13-41)25-6-2-3-7-26(25)37-32(44)45-33/h2-8,11,18-19,21,27H,9-10,12-17,20H2,1H3,(H,35,38)(H,36,43)(H,37,44)
InChIKeyTVXAYMDFJFHDCQ-UHFFFAOYSA-N
MW608.70 g/mol
LogP3.79
Rot. Bonds5

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

N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 11307994) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID11307994
Molecular FormulaC33H36N8O4
Molecular Weight608.70 g/mol
Exact Mass608.29
IUPAC NameN-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccccn3)CC2)cc2cn[nH]c12
InChIInChI=1S/C33H36N8O4/c1-22-18-23(19-24-21-35-38-29(22)24)20-27(30(42)40-16-14-39(15-17-40)28-8-4-5-11-34-28)36-31(43)41-12-9-33(10-13-41)25-6-2-3-7-26(25)37-32(44)45-33/h2-8,11,18-19,21,27H,9-10,12-17,20H2,1H3,(H,35,38)(H,36,43)(H,37,44)
InChIKeyTVXAYMDFJFHDCQ-UHFFFAOYSA-N
XLogP3.79
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (CID 11307994) is N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is Cc1cc(CC(NC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(c3ccccn3)CC2)cc2cn[nH]c12.
What is the InChIKey of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is TVXAYMDFJFHDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-22-18-23(19-24-21-35-38-29(22)24)20-27(30(42)40-16-14-39(15-17-40)28-8-4-5-11-34-28)36-31(43)41-12-9-33(10-13-41)25-6-2-3-7-26(25)37-32(44)45-33/h2-8,11,18-19,21,27H,9-10,12-17,20H2,1H3,(H,35,38)(H,36,43)(H,37,44).
What are the key properties of N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11307994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).