(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid

C28H28N4O3 — CID 118367864

IUPAC(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CC4(N(C=O)c5cncc(/C=C/C(=O)O)c5)CCCCC4)c3cc21
InChIInChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)17-30-31)6-5-7-22(25)15-28(10-3-2-4-11-28)32(19-33)24-12-20(16-29-18-24)8-9-27(34)35/h5-9,12-14,16-19H,2-4,10-11,15H2,1H3,(H,34,35)/b9-8+
InChIKeyIGOOEHLHGQFZSX-CMDGGOBGSA-N
MW468.56 g/mol
LogP5.13
Rot. Bonds7

About (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 118367864) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID118367864
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CC4(N(C=O)c5cncc(/C=C/C(=O)O)c5)CCCCC4)c3cc21
InChIInChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)17-30-31)6-5-7-22(25)15-28(10-3-2-4-11-28)32(19-33)24-12-20(16-29-18-24)8-9-27(34)35/h5-9,12-14,16-19H,2-4,10-11,15H2,1H3,(H,34,35)/b9-8+
InChIKeyIGOOEHLHGQFZSX-CMDGGOBGSA-N
XLogP5.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367863
methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate
CID 144922248
(E)-3-[3-[[1-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]methyl]cyclohexyl]-formylamino]phenyl]prop-2-enoic acid
CID 118367744
(E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid
CID 118367759
(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367807
(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 118367878
N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide
CID 153440518
methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-4-[3-[[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-pyridinyl]-[(1-methylbenzo[f]indazol-8-yl)methyl]carbamoyl]cyclohexyl]phenyl]prop-2-enoate
CID 146199406
(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid
CID 118367680
1-[[(E)-3-(1-methylindazol-5-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 171797411
methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 118370854
methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 126716522

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 118367864) is (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid is Cn1ncc2cc3cccc(CC4(N(C=O)c5cncc(/C=C/C(=O)O)c5)CCCCC4)c3cc21.
What is the InChIKey of (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IGOOEHLHGQFZSX-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)17-30-31)6-5-7-22(25)15-28(10-3-2-4-11-28)32(19-33)24-12-20(16-29-18-24)8-9-27(34)35/h5-9,12-14,16-19H,2-4,10-11,15H2,1H3,(H,34,35)/b9-8+.
What are the key properties of (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 468.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118367864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).