tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C27H29N5O6 — CID 129205972

IUPACtert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H29N5O6/c1-26(2,3)38-24(35)30-13-11-27(12-14-30)22(33)29-23(34)31(27)20-9-10-21-19(15-20)16-28-32(21)25(36)37-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,33,34)
InChIKeyOVPSYZROZKRIFN-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 129205972) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID129205972
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Nametert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H29N5O6/c1-26(2,3)38-24(35)30-13-11-27(12-14-30)22(33)29-23(34)31(27)20-9-10-21-19(15-20)16-28-32(21)25(36)37-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,33,34)
InChIKeyOVPSYZROZKRIFN-UHFFFAOYSA-N
XLogP4.05
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
CID 171036470
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 129205972) is tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NC(=O)N2c1ccc2c(cnn2C(=O)OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is OVPSYZROZKRIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-26(2,3)38-24(35)30-13-11-27(12-14-30)22(33)29-23(34)31(27)20-9-10-21-19(15-20)16-28-32(21)25(36)37-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,33,34).
What are the key properties of tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-1-(1-phenylmethoxycarbonylindazol-5-yl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 129205972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).