N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide

C34H30N4O9 — CID 75580785

IUPACN-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3CCCCC3NC(=O)c3cc(N4C(=O)C=C(C)C4=O)cc(N4C(=O)C=C(C)C4=O)c3)c(=O)oc2c1
InChIInChI=1S/C34H30N4O9/c1-17-10-28(39)37(32(17)43)21-12-20(13-22(15-21)38-29(40)11-18(2)33(38)44)30(41)35-25-6-4-5-7-26(25)36-31(42)24-14-19-8-9-23(46-3)16-27(19)47-34(24)45/h8-16,25-26H,4-7H2,1-3H3,(H,35,41)(H,36,42)
InChIKeyQFLCRMXOCAURQM-UHFFFAOYSA-N
MW638.63 g/mol
LogP2.91
Rot. Bonds7

About N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide

N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 75580785) has the molecular formula C34H30N4O9 and a molecular weight of 638.63 g/mol. Its IUPAC name is N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID75580785
Molecular FormulaC34H30N4O9
Molecular Weight638.63 g/mol
Exact Mass638.20
IUPAC NameN-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3CCCCC3NC(=O)c3cc(N4C(=O)C=C(C)C4=O)cc(N4C(=O)C=C(C)C4=O)c3)c(=O)oc2c1
InChIInChI=1S/C34H30N4O9/c1-17-10-28(39)37(32(17)43)21-12-20(13-22(15-21)38-29(40)11-18(2)33(38)44)30(41)35-25-6-4-5-7-26(25)36-31(42)24-14-19-8-9-23(46-3)16-27(19)47-34(24)45/h8-16,25-26H,4-7H2,1-3H3,(H,35,41)(H,36,42)
InChIKeyQFLCRMXOCAURQM-UHFFFAOYSA-N
XLogP2.91
TPSA172.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide (CID 75580785) is N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide is COc1ccc2cc(C(=O)NC3CCCCC3NC(=O)c3cc(N4C(=O)C=C(C)C4=O)cc(N4C(=O)C=C(C)C4=O)c3)c(=O)oc2c1.
What is the InChIKey of N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is QFLCRMXOCAURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O9/c1-17-10-28(39)37(32(17)43)21-12-20(13-22(15-21)38-29(40)11-18(2)33(38)44)30(41)35-25-6-4-5-7-26(25)36-31(42)24-14-19-8-9-23(46-3)16-27(19)47-34(24)45/h8-16,25-26H,4-7H2,1-3H3,(H,35,41)(H,36,42).
What are the key properties of N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide?
N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 638.63 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)benzoyl]amino]cyclohexyl]-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 75580785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).