benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate

C43H51N9O7 — CID 129073470

IUPACbenzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N2CCC3(CCN(C(=O)[C@@H](C)N(C)C(=O)OCc4ccccc4)CC3)C2)cc2cn[nH]c12
InChIInChI=1S/C43H51N9O7/c1-28-22-31(23-32-25-45-48-35(28)32)24-34(46-39(55)51-20-14-43(15-21-51)33-10-7-16-44-36(33)47-40(56)59-43)38(54)52-19-13-42(27-52)11-17-50(18-12-42)37(53)29(2)49(3)41(57)58-26-30-8-5-4-6-9-30/h4-10,16,22-23,25,29,34H,11-15,17-21,24,26-27H2,1-3H3,(H,45,48)(H,46,55)(H,44,47,56)/t29-,34-/m1/s1
InChIKeyAAXCYOHGIPJODZ-ANHUGMMASA-N
MW805.94 g/mol
LogP4.94
Rot. Bonds8

About benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate

benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 129073470) has the molecular formula C43H51N9O7 and a molecular weight of 805.94 g/mol. Its IUPAC name is benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate
PubChem CID129073470
Molecular FormulaC43H51N9O7
Molecular Weight805.94 g/mol
Exact Mass805.39
IUPAC Namebenzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N2CCC3(CCN(C(=O)[C@@H](C)N(C)C(=O)OCc4ccccc4)CC3)C2)cc2cn[nH]c12
InChIInChI=1S/C43H51N9O7/c1-28-22-31(23-32-25-45-48-35(28)32)24-34(46-39(55)51-20-14-43(15-21-51)33-10-7-16-44-36(33)47-40(56)59-43)38(54)52-19-13-42(27-52)11-17-50(18-12-42)37(53)29(2)49(3)41(57)58-26-30-8-5-4-6-9-30/h4-10,16,22-23,25,29,34H,11-15,17-21,24,26-27H2,1-3H3,(H,45,48)(H,46,55)(H,44,47,56)/t29-,34-/m1/s1
InChIKeyAAXCYOHGIPJODZ-ANHUGMMASA-N
XLogP4.94
TPSA182.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.94
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate (CID 129073470) is benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate is Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N2CCC3(CCN(C(=O)[C@@H](C)N(C)C(=O)OCc4ccccc4)CC3)C2)cc2cn[nH]c12.
What is the InChIKey of benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is AAXCYOHGIPJODZ-ANHUGMMASA-N. The full InChI is InChI=1S/C43H51N9O7/c1-28-22-31(23-32-25-45-48-35(28)32)24-34(46-39(55)51-20-14-43(15-21-51)33-10-7-16-44-36(33)47-40(56)59-43)38(54)52-19-13-42(27-52)11-17-50(18-12-42)37(53)29(2)49(3)41(57)58-26-30-8-5-4-6-9-30/h4-10,16,22-23,25,29,34H,11-15,17-21,24,26-27H2,1-3H3,(H,45,48)(H,46,55)(H,44,47,56)/t29-,34-/m1/s1.
What are the key properties of benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 805.94 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[(2R)-1-[2-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129073470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).