2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide

C70H94N6O6 — CID 89150784

IUPAC2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccc2nc(-c3cc4ccccc4n3CCCCN3c4ccccc4CC3c3nc4ccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc4c(=O)o3)oc(=O)c2c1
InChIInChI=1S/C70H94N6O6/c1-9-17-27-49(13-5)45-73(46-50(14-6)28-18-10-2)67(77)55-35-37-59-57(41-55)69(79)81-65(71-59)63-43-53-31-21-23-33-61(53)75(63)39-25-26-40-76-62-34-24-22-32-54(62)44-64(76)66-72-60-38-36-56(42-58(60)70(80)82-66)68(78)74(47-51(15-7)29-19-11-3)48-52(16-8)30-20-12-4/h21-24,31-38,41-43,49-52,64H,9-20,25-30,39-40,44-48H2,1-8H3
InChIKeySEEDNQSJEPSQOZ-UHFFFAOYSA-N
MW1115.56 g/mol
LogP16.65
Rot. Bonds33

About 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide

2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide (PubChem CID 89150784) has the molecular formula C70H94N6O6 and a molecular weight of 1115.56 g/mol. Its IUPAC name is 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide
PubChem CID89150784
Molecular FormulaC70H94N6O6
Molecular Weight1115.56 g/mol
Exact Mass1114.72
IUPAC Name2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccc2nc(-c3cc4ccccc4n3CCCCN3c4ccccc4CC3c3nc4ccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc4c(=O)o3)oc(=O)c2c1
InChIInChI=1S/C70H94N6O6/c1-9-17-27-49(13-5)45-73(46-50(14-6)28-18-10-2)67(77)55-35-37-59-57(41-55)69(79)81-65(71-59)63-43-53-31-21-23-33-61(53)75(63)39-25-26-40-76-62-34-24-22-32-54(62)44-64(76)66-72-60-38-36-56(42-58(60)70(80)82-66)68(78)74(47-51(15-7)29-19-11-3)48-52(16-8)30-20-12-4/h21-24,31-38,41-43,49-52,64H,9-20,25-30,39-40,44-48H2,1-8H3
InChIKeySEEDNQSJEPSQOZ-UHFFFAOYSA-N
XLogP16.65
TPSA134.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.56
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide?
The IUPAC name of 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide (CID 89150784) is 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide.
What is the SMILES notation for 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide?
The canonical SMILES for 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccc2nc(-c3cc4ccccc4n3CCCCN3c4ccccc4CC3c3nc4ccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc4c(=O)o3)oc(=O)c2c1.
What is the InChIKey of 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide?
The InChIKey is SEEDNQSJEPSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H94N6O6/c1-9-17-27-49(13-5)45-73(46-50(14-6)28-18-10-2)67(77)55-35-37-59-57(41-55)69(79)81-65(71-59)63-43-53-31-21-23-33-61(53)75(63)39-25-26-40-76-62-34-24-22-32-54(62)44-64(76)66-72-60-38-36-56(42-58(60)70(80)82-66)68(78)74(47-51(15-7)29-19-11-3)48-52(16-8)30-20-12-4/h21-24,31-38,41-43,49-52,64H,9-20,25-30,39-40,44-48H2,1-8H3.
What are the key properties of 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide?
2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide has a molecular weight of 1115.56 g/mol, XLogP of 16.65, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide is sourced from PubChem (CID 89150784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).