benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C50H64N8O7 — CID 157154681

IUPACbenzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1
InChIInChI=1S/C29H33N5O3.C21H31N3O4/c30-24-8-4-5-9-25(24)32-27(35)23-10-11-26(31-20-23)33-16-12-29(13-17-33)14-18-34(19-15-29)28(36)37-21-22-6-2-1-3-7-22;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4/h1-11,20H,12-19,21,30H2,(H,32,35);5-6,15H,7-14H2,1-4H3
InChIKeyALRAZHIISHXUBF-UHFFFAOYSA-N
MW889.11 g/mol
LogP8.42
Rot. Bonds7

About benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 157154681) has the molecular formula C50H64N8O7 and a molecular weight of 889.11 g/mol. Its IUPAC name is benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID157154681
Molecular FormulaC50H64N8O7
Molecular Weight889.11 g/mol
Exact Mass888.49
IUPAC Namebenzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1
InChIInChI=1S/C29H33N5O3.C21H31N3O4/c30-24-8-4-5-9-25(24)32-27(35)23-10-11-26(31-20-23)33-16-12-29(13-17-33)14-18-34(19-15-29)28(36)37-21-22-6-2-1-3-7-22;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4/h1-11,20H,12-19,21,30H2,(H,32,35);5-6,15H,7-14H2,1-4H3
InChIKeyALRAZHIISHXUBF-UHFFFAOYSA-N
XLogP8.42
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
(S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-isopropylpiperazine-1-carboxylate
CID 16662689
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[4.2.0]octane-2-carboxylate
CID 16662755
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,2-dimethylpiperazine-1-carboxylate
CID 16662806
benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 16663079
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433630
Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433631
3-[5-(2-Amino-phenylcarbamoyl)-pyridin-2-yl]-3,8-diaza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 44433633
Benzyl 2-((5-((2-aminophenyl)carbamoyl)pyridin-2-yl)(methyl)amino)ethyl(methyl)carbamate
CID 44433619
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)piperazine-1-carboxylate
CID 44433620

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 157154681) is benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)CC3)CC2)nc1.
What is the InChIKey of benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ALRAZHIISHXUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.C21H31N3O4/c30-24-8-4-5-9-25(24)32-27(35)23-10-11-26(31-20-23)33-16-12-29(13-17-33)14-18-34(19-15-29)28(36)37-21-22-6-2-1-3-7-22;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4/h1-11,20H,12-19,21,30H2,(H,32,35);5-6,15H,7-14H2,1-4H3.
What are the key properties of benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 889.11 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 157154681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).