1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide

C62H54N4O8 — CID 90680761

IUPAC1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)c3ccccc3oc2=O)cc1)c1cccc(C(=O)Nc2ccc(-c3c(-c4ccc(OCCN5CCCC5)cc4)c4ccccc4oc3=O)cc2)c1
InChIInChI=1S/C62H54N4O8/c67-59(63-47-24-16-43(17-25-47)57-55(51-12-1-3-14-53(51)73-61(57)69)41-20-28-49(29-21-41)71-38-36-65-32-5-6-33-65)45-10-9-11-46(40-45)60(68)64-48-26-18-44(19-27-48)58-56(52-13-2-4-15-54(52)74-62(58)70)42-22-30-50(31-23-42)72-39-37-66-34-7-8-35-66/h1-4,9-31,40H,5-8,32-39H2,(H,63,67)(H,64,68)
InChIKeySVZUUASXGWKIIF-UHFFFAOYSA-N
MW983.13 g/mol
LogP12.02
Rot. Bonds16

About 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 90680761) has the molecular formula C62H54N4O8 and a molecular weight of 983.13 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide
PubChem CID90680761
Molecular FormulaC62H54N4O8
Molecular Weight983.13 g/mol
Exact Mass982.39
IUPAC Name1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)c3ccccc3oc2=O)cc1)c1cccc(C(=O)Nc2ccc(-c3c(-c4ccc(OCCN5CCCC5)cc4)c4ccccc4oc3=O)cc2)c1
InChIInChI=1S/C62H54N4O8/c67-59(63-47-24-16-43(17-25-47)57-55(51-12-1-3-14-53(51)73-61(57)69)41-20-28-49(29-21-41)71-38-36-65-32-5-6-33-65)45-10-9-11-46(40-45)60(68)64-48-26-18-44(19-27-48)58-56(52-13-2-4-15-54(52)74-62(58)70)42-22-30-50(31-23-42)72-39-37-66-34-7-8-35-66/h1-4,9-31,40H,5-8,32-39H2,(H,63,67)(H,64,68)
InChIKeySVZUUASXGWKIIF-UHFFFAOYSA-N
XLogP12.02
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide (CID 90680761) is 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide is O=C(Nc1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)c3ccccc3oc2=O)cc1)c1cccc(C(=O)Nc2ccc(-c3c(-c4ccc(OCCN5CCCC5)cc4)c4ccccc4oc3=O)cc2)c1.
What is the InChIKey of 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is SVZUUASXGWKIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N4O8/c67-59(63-47-24-16-43(17-25-47)57-55(51-12-1-3-14-53(51)73-61(57)69)41-20-28-49(29-21-41)71-38-36-65-32-5-6-33-65)45-10-9-11-46(40-45)60(68)64-48-26-18-44(19-27-48)58-56(52-13-2-4-15-54(52)74-62(58)70)42-22-30-50(31-23-42)72-39-37-66-34-7-8-35-66/h1-4,9-31,40H,5-8,32-39H2,(H,63,67)(H,64,68).
What are the key properties of 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 983.13 g/mol, XLogP of 12.02, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[2-oxo-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-3-yl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 90680761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).