N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide

C34H38N6O4 — CID 10416071

IUPACN-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC3(C=NOc4ccccc43)CC2=O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cn[nH]c12
InChIInChI=1S/C34H38N6O4/c1-20-8-21(12-25-18-35-39-30(20)25)13-27(31(42)38-34-14-22-9-23(15-34)11-24(10-22)16-34)37-32(43)40-7-6-33(17-29(40)41)19-36-44-28-5-3-2-4-26(28)33/h2-5,8,12,18-19,22-24,27H,6-7,9-11,13-17H2,1H3,(H,35,39)(H,37,43)(H,38,42)
InChIKeyYWAHFUJVYUIQCU-UHFFFAOYSA-N
MW594.72 g/mol
LogP4.52
Rot. Bonds5

About N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide

N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 10416071) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID10416071
Molecular FormulaC34H38N6O4
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC NameN-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC3(C=NOc4ccccc43)CC2=O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cn[nH]c12
InChIInChI=1S/C34H38N6O4/c1-20-8-21(12-25-18-35-39-30(20)25)13-27(31(42)38-34-14-22-9-23(15-34)11-24(10-22)16-34)37-32(43)40-7-6-33(17-29(40)41)19-36-44-28-5-3-2-4-26(28)33/h2-5,8,12,18-19,22-24,27H,6-7,9-11,13-17H2,1H3,(H,35,39)(H,37,43)(H,38,42)
InChIKeyYWAHFUJVYUIQCU-UHFFFAOYSA-N
XLogP4.52
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide (CID 10416071) is N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide is Cc1cc(CC(NC(=O)N2CCC3(C=NOc4ccccc43)CC2=O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cn[nH]c12.
What is the InChIKey of N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is YWAHFUJVYUIQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-20-8-21(12-25-18-35-39-30(20)25)13-27(31(42)38-34-14-22-9-23(15-34)11-24(10-22)16-34)37-32(43)40-7-6-33(17-29(40)41)19-36-44-28-5-3-2-4-26(28)33/h2-5,8,12,18-19,22-24,27H,6-7,9-11,13-17H2,1H3,(H,35,39)(H,37,43)(H,38,42).
What are the key properties of N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide?
N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantylamino)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 10416071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).