[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate

C46H60N10O7 — CID 166904409

About [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate

[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate (PubChem CID 166904409) has the molecular formula C46H60N10O7 and a molecular weight of 865.05 g/mol. Its IUPAC name is [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate
• PubChem CID: 166904409
• Molecular Formula: C46H60N10O7
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.46
• IUPAC Name: [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate
• SMILES: C=CCNC(=O)OCn1ncc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)NCC=C)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21
• InChI: InChI=1S/C46H60N10O7/c1-5-15-47-45(60)62-30-55-40-10-8-7-9-35(40)28-38(42(55)57)34-11-19-54(20-12-34)44(59)50-39(43(58)53-23-21-52(22-24-53)37-13-17-51(4)18-14-37)27-33-25-32(3)41-36(26-33)29-49-56(41)31-63-46(61)48-16-6-2/h5-10,25-26,28-29,34,37,39H,1-2,11-24,27,30-31H2,3-4H3,(H,47,60)(H,48,61)(H,50,59)/t39-/m1/s1
• InChIKey: RHBGBZLEDMNDAI-LDLOPFEMSA-N
• XLogP: 4.14
• TPSA: 175.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate?

The IUPAC name of [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate (CID 166904409) is [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate.

What is the SMILES notation for [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate?

The canonical SMILES for [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate is C=CCNC(=O)OCn1ncc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)NCC=C)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21.

What is the InChIKey of [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate?

The InChIKey is RHBGBZLEDMNDAI-LDLOPFEMSA-N. The full InChI is InChI=1S/C46H60N10O7/c1-5-15-47-45(60)62-30-55-40-10-8-7-9-35(40)28-38(42(55)57)34-11-19-54(20-12-34)44(59)50-39(43(58)53-23-21-52(22-24-53)37-13-17-51(4)18-14-37)27-33-25-32(3)41-36(26-33)29-49-56(41)31-63-46(61)48-16-6-2/h5-10,25-26,28-29,34,37,39H,1-2,11-24,27,30-31H2,3-4H3,(H,47,60)(H,48,61)(H,50,59)/t39-/m1/s1.

What are the key properties of [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate?

[3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate has a molecular weight of 865.05 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(prop-2-enylcarbamoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl N-prop-2-enylcarbamate is sourced from PubChem (CID 166904409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).