methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate

C35H34N4O4 — CID 86702544

IUPACmethyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc21
InChIInChI=1S/C35H34N4O4/c1-34(2,3)43-33(41)37-35(20-9-21-35)26-17-14-25(15-18-26)30-28(23-10-6-5-7-11-23)22-39-32(36-30)27-13-8-12-24(31(27)38-39)16-19-29(40)42-4/h5-8,10-19,22H,9,20-21H2,1-4H3,(H,37,41)/b19-16+
InChIKeyVXRROUDXGKCRKD-KNTRCKAVSA-N
MW574.68 g/mol
LogP7.31
Rot. Bonds6

About methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate

methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate (PubChem CID 86702544) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate
PubChem CID86702544
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Namemethyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc21
InChIInChI=1S/C35H34N4O4/c1-34(2,3)43-33(41)37-35(20-9-21-35)26-17-14-25(15-18-26)30-28(23-10-6-5-7-11-23)22-39-32(36-30)27-13-8-12-24(31(27)38-39)16-19-29(40)42-4/h5-8,10-19,22H,9,20-21H2,1-4H3,(H,37,41)/b19-16+
InChIKeyVXRROUDXGKCRKD-KNTRCKAVSA-N
XLogP7.31
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 86702540
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid
CID 118221665
tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 86716498
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate
CID 172703829
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate (CID 86702544) is methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate is COC(=O)/C=C/c1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc21.
What is the InChIKey of methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate?
The InChIKey is VXRROUDXGKCRKD-KNTRCKAVSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-34(2,3)43-33(41)37-35(20-9-21-35)26-17-14-25(15-18-26)30-28(23-10-6-5-7-11-23)22-39-32(36-30)27-13-8-12-24(31(27)38-39)16-19-29(40)42-4/h5-8,10-19,22H,9,20-21H2,1-4H3,(H,37,41)/b19-16+.
What are the key properties of methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate?
methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate has a molecular weight of 574.68 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate is sourced from PubChem (CID 86702544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).