tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane

C35H50ClIN7O2P — CID 156792355

IUPACtert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC.[H]/N=C/c1c(NPI)cc(C)c(Cl)c1-c1c(-c2ccc(N)c(/C=C\N)c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C31H38ClIN7O2P.2C2H6/c1-17-10-24(38-43-33)22(14-35)26(27(17)32)25-18(2)40(37-28(25)20-6-7-23(36)19(11-20)8-9-34)21-12-31(13-21)15-39(16-31)29(41)42-30(3,4)5;2*1-2/h6-11,14,21,35,38,43H,12-13,15-16,34,36H2,1-5H3;2*1-2H3/b9-8-,35-14+;;
InChIKeyMHAUQDJHBRNUIU-AKJWNTKRSA-N
MW794.16 g/mol
LogP9.98
Rot. Bonds7

About tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane

tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane (PubChem CID 156792355) has the molecular formula C35H50ClIN7O2P and a molecular weight of 794.16 g/mol. Its IUPAC name is tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane
PubChem CID156792355
Molecular FormulaC35H50ClIN7O2P
Molecular Weight794.16 g/mol
Exact Mass793.25
IUPAC Nametert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC.[H]/N=C/c1c(NPI)cc(C)c(Cl)c1-c1c(-c2ccc(N)c(/C=C\N)c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C31H38ClIN7O2P.2C2H6/c1-17-10-24(38-43-33)22(14-35)26(27(17)32)25-18(2)40(37-28(25)20-6-7-23(36)19(11-20)8-9-34)21-12-31(13-21)15-39(16-31)29(41)42-30(3,4)5;2*1-2/h6-11,14,21,35,38,43H,12-13,15-16,34,36H2,1-5H3;2*1-2H3/b9-8-,35-14+;;
InChIKeyMHAUQDJHBRNUIU-AKJWNTKRSA-N
XLogP9.98
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.16
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 6-[4-[2,3-dichloro-5-(iodophosphanylamino)-6-methanimidoylphenyl]-3-[2-(methoxymethyl)piperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542765
methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543273
tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792325
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156512537
tert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792253
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide
CID 166543164
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543207
4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane
CID 166542485
1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543087
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026463
1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 166542981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane?
The IUPAC name of tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane (CID 156792355) is tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane is CC.CC.[H]/N=C/c1c(NPI)cc(C)c(Cl)c1-c1c(-c2ccc(N)c(/C=C\N)c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C.
What is the InChIKey of tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane?
The InChIKey is MHAUQDJHBRNUIU-AKJWNTKRSA-N. The full InChI is InChI=1S/C31H38ClIN7O2P.2C2H6/c1-17-10-24(38-43-33)22(14-35)26(27(17)32)25-18(2)40(37-28(25)20-6-7-23(36)19(11-20)8-9-34)21-12-31(13-21)15-39(16-31)29(41)42-30(3,4)5;2*1-2/h6-11,14,21,35,38,43H,12-13,15-16,34,36H2,1-5H3;2*1-2H3/b9-8-,35-14+;;.
What are the key properties of tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane?
tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane has a molecular weight of 794.16 g/mol, XLogP of 9.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane is sourced from PubChem (CID 156792355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).