[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C47H63N9O6 — CID 174267626

IUPAC[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCN1CCN(C2CCN(Cc3c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc4[nH]c(C(=O)C5Cc6cc(NC(=O)Nc7cc(C(C)(C)C)on7)ccc6O5)cc34)CC2)CC1
InChIInChI=1S/C47H63N9O6/c1-47(2,3)42-29-43(51-62-42)50-45(58)48-32-8-10-39-31(26-32)27-41(60-39)44(57)38-28-35-36(30-53-18-12-33(13-19-53)55-24-22-52(4)23-25-55)40(11-9-37(35)49-38)61-46(59)56-20-14-34(15-21-56)54-16-6-5-7-17-54/h8-11,26,28-29,33-34,41,49H,5-7,12-25,27,30H2,1-4H3,(H2,48,50,51,58)
InChIKeyPBLQHCGXRSWHBP-UHFFFAOYSA-N
MW850.08 g/mol
LogP6.94
Rot. Bonds9

About [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 174267626) has the molecular formula C47H63N9O6 and a molecular weight of 850.08 g/mol. Its IUPAC name is [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID174267626
Molecular FormulaC47H63N9O6
Molecular Weight850.08 g/mol
Exact Mass849.49
IUPAC Name[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCN1CCN(C2CCN(Cc3c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc4[nH]c(C(=O)C5Cc6cc(NC(=O)Nc7cc(C(C)(C)C)on7)ccc6O5)cc34)CC2)CC1
InChIInChI=1S/C47H63N9O6/c1-47(2,3)42-29-43(51-62-42)50-45(58)48-32-8-10-39-31(26-32)27-41(60-39)44(57)38-28-35-36(30-53-18-12-33(13-19-53)55-24-22-52(4)23-25-55)40(11-9-37(35)49-38)61-46(59)56-20-14-34(15-21-56)54-16-6-5-7-17-54/h8-11,26,28-29,33-34,41,49H,5-7,12-25,27,30H2,1-4H3,(H2,48,50,51,58)
InChIKeyPBLQHCGXRSWHBP-UHFFFAOYSA-N
XLogP6.94
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.08
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 174267626) is [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CN1CCN(C2CCN(Cc3c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc4[nH]c(C(=O)C5Cc6cc(NC(=O)Nc7cc(C(C)(C)C)on7)ccc6O5)cc34)CC2)CC1.
What is the InChIKey of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is PBLQHCGXRSWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N9O6/c1-47(2,3)42-29-43(51-62-42)50-45(58)48-32-8-10-39-31(26-32)27-41(60-39)44(57)38-28-35-36(30-53-18-12-33(13-19-53)55-24-22-52(4)23-25-55)40(11-9-37(35)49-38)61-46(59)56-20-14-34(15-21-56)54-16-6-5-7-17-54/h8-11,26,28-29,33-34,41,49H,5-7,12-25,27,30H2,1-4H3,(H2,48,50,51,58).
What are the key properties of [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 850.08 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-2,3-dihydro-1-benzofuran-2-carbonyl]-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-5-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 174267626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).