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

C28H39Cl2IN7O3P — CID 166542765

IUPACtert-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
SMILES[H]/N=C/c1c(NPI)cc(Cl)c(Cl)c1-c1c(N2CCNCC2COC)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C28H39Cl2IN7O3P/c1-16-22(23-19(11-32)21(35-42-31)8-20(29)24(23)30)25(37-7-6-33-12-18(37)13-40-5)34-38(16)17-9-28(10-17)14-36(15-28)26(39)41-27(2,3)4/h8,11,17-18,32-33,35,42H,6-7,9-10,12-15H2,1-5H3/b32-11+
InChIKeyDVFZKRJWCPLFIU-MPRHAZATSA-N
MW750.45 g/mol
LogP6.51
Rot. Bonds8

About 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

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 (PubChem CID 166542765) has the molecular formula C28H39Cl2IN7O3P and a molecular weight of 750.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166542765
Molecular FormulaC28H39Cl2IN7O3P
Molecular Weight750.45 g/mol
Exact Mass749.13
IUPAC Nametert-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
SMILES[H]/N=C/c1c(NPI)cc(Cl)c(Cl)c1-c1c(N2CCNCC2COC)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C28H39Cl2IN7O3P/c1-16-22(23-19(11-32)21(35-42-31)8-20(29)24(23)30)25(37-7-6-33-12-18(37)13-40-5)34-38(16)17-9-28(10-17)14-36(15-28)26(39)41-27(2,3)4/h8,11,17-18,32-33,35,42H,6-7,9-10,12-15H2,1-5H3/b32-11+
InChIKeyDVFZKRJWCPLFIU-MPRHAZATSA-N
XLogP6.51
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.45
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543520
tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 167265968
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
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-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542766
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
tert-butyl 6-[4-[5,6-dichloro-1-(oxan-2-yl)indazol-4-yl]-3-[(4R)-2,2-dimethyl-4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542888
tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/c1c(NPI)cc(Cl)c(Cl)c1-c1c(N2CCNCC2COC)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C.
What is the InChIKey of 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?
The InChIKey is DVFZKRJWCPLFIU-MPRHAZATSA-N. The full InChI is InChI=1S/C28H39Cl2IN7O3P/c1-16-22(23-19(11-32)21(35-42-31)8-20(29)24(23)30)25(37-7-6-33-12-18(37)13-40-5)34-38(16)17-9-28(10-17)14-36(15-28)26(39)41-27(2,3)4/h8,11,17-18,32-33,35,42H,6-7,9-10,12-15H2,1-5H3/b32-11+.
What are the key properties of 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?
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 has a molecular weight of 750.45 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166542765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).