tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C29H42N4O6 — CID 178055584

IUPACtert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O
InChIInChI=1S/C29H42N4O6/c1-28(2,3)39-27(38)33-16-12-29(13-17-33)10-14-32(15-11-29)22-9-8-21(20-35)23(19-22)26(37)31(5)24(7-6-18-34)25(36)30-4/h8-9,18-20,24H,6-7,10-17H2,1-5H3,(H,30,36)
InChIKeyBDCPIBJTDXDQCP-UHFFFAOYSA-N
MW542.68 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 178055584) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID178055584
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Nametert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O
InChIInChI=1S/C29H42N4O6/c1-28(2,3)39-27(38)33-16-12-29(13-17-33)10-14-32(15-11-29)22-9-8-21(20-35)23(19-22)26(37)31(5)24(7-6-18-34)25(36)30-4/h8-9,18-20,24H,6-7,10-17H2,1-5H3,(H,30,36)
InChIKeyBDCPIBJTDXDQCP-UHFFFAOYSA-N
XLogP3.28
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155219441
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
4,5-difluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 169257425
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide
CID 168902834
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
5-fluoro-N,2-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 170737850
tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176823957
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 178055584) is tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C=O.
What is the InChIKey of tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is BDCPIBJTDXDQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-28(2,3)39-27(38)33-16-12-29(13-17-33)10-14-32(15-11-29)22-9-8-21(20-35)23(19-22)26(37)31(5)24(7-6-18-34)25(36)30-4/h8-9,18-20,24H,6-7,10-17H2,1-5H3,(H,30,36).
What are the key properties of tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 178055584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).