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

C62H61N7O6 — CID 146199406

About 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

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 (PubChem CID 146199406) has the molecular formula C62H61N7O6 and a molecular weight of 1000.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146199406
• Molecular Formula: C62H61N7O6
• Molecular Weight: 1000.21 g/mol
• Exact Mass: 999.47
• IUPAC Name: 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
• SMILES: COC(=O)/C=C/c1cncc(N(Cc2cccc3cc4cnn(C)c4cc23)C(=O)C2CCCC(c3ccc(/C=C/C(=O)OC)cc3N(Cc3ccc(-c4ccc5c(cnn5C)c4)cc3)C(=O)[C@H]3C[C@H]4CC[C@@H]3C4)C2)c1
• InChI: InChI=1S/C62H61N7O6/c1-66-56-22-20-44(29-50(56)34-64-66)43-17-11-40(12-18-43)37-69(62(73)55-27-41-13-19-47(55)25-41)58-28-39(15-23-59(70)74-3)14-21-53(58)45-7-5-9-48(30-45)61(72)68(52-26-42(33-63-36-52)16-24-60(71)75-4)38-49-10-6-8-46-31-51-35-65-67(2)57(51)32-54(46)49/h6,8,10-12,14-18,20-24,26,28-29,31-36,41,45,47-48,55H,5,7,9,13,19,25,27,30,37-38H2,1-4H3/b23-15+,24-16+/t41-,45?,47+,48?,55-/m0/s1
• InChIKey: VUIVJWYMAAUOQD-CUTSFRJESA-N
• XLogP: 11.52
• TPSA: 141.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.21
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)/C=C/c1cncc(N(Cc2cccc3cc4cnn(C)c4cc23)C(=O)C2CCCC(c3ccc(/C=C/C(=O)OC)cc3N(Cc3ccc(-c4ccc5c(cnn5C)c4)cc3)C(=O)[C@H]3C[C@H]4CC[C@@H]3C4)C2)c1.

What is the InChIKey of 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?

The InChIKey is VUIVJWYMAAUOQD-CUTSFRJESA-N. The full InChI is InChI=1S/C62H61N7O6/c1-66-56-22-20-44(29-50(56)34-64-66)43-17-11-40(12-18-43)37-69(62(73)55-27-41-13-19-47(55)25-41)58-28-39(15-23-59(70)74-3)14-21-53(58)45-7-5-9-48(30-45)61(72)68(52-26-42(33-63-36-52)16-24-60(71)75-4)38-49-10-6-8-46-31-51-35-65-67(2)57(51)32-54(46)49/h6,8,10-12,14-18,20-24,26,28-29,31-36,41,45,47-48,55H,5,7,9,13,19,25,27,30,37-38H2,1-4H3/b23-15+,24-16+/t41-,45?,47+,48?,55-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1000.21 g/mol, XLogP of 11.52, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146199406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).