6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C46H58N6O6 — CID 165099636

IUPAC6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1c2cc(-c3cccc(CN4CCCC4)c3)c3c4c(cc(CCCN5CCCC5)c(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
InChIInChI=1S/C46H58N6O6/c53-43-37-30-35(11-6-16-47-12-1-2-13-47)39-40-38(44(54)51(45(39)55)19-7-17-48-21-25-57-26-22-48)31-36(34-10-5-9-33(29-34)32-50-14-3-4-15-50)42(41(37)40)46(56)52(43)20-8-18-49-23-27-58-28-24-49/h5,9-10,29-31H,1-4,6-8,11-28,32H2
InChIKeyYCKVMHSNAMDWEO-UHFFFAOYSA-N
MW791.01 g/mol
LogP4.77
Rot. Bonds15

About 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 165099636) has the molecular formula C46H58N6O6 and a molecular weight of 791.01 g/mol. Its IUPAC name is 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID165099636
Molecular FormulaC46H58N6O6
Molecular Weight791.01 g/mol
Exact Mass790.44
IUPAC Name6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1c2cc(-c3cccc(CN4CCCC4)c3)c3c4c(cc(CCCN5CCCC5)c(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
InChIInChI=1S/C46H58N6O6/c53-43-37-30-35(11-6-16-47-12-1-2-13-47)39-40-38(44(54)51(45(39)55)19-7-17-48-21-25-57-26-22-48)31-36(34-10-5-9-33(29-34)32-50-14-3-4-15-50)42(41(37)40)46(56)52(43)20-8-18-49-23-27-58-28-24-49/h5,9-10,29-31H,1-4,6-8,11-28,32H2
InChIKeyYCKVMHSNAMDWEO-UHFFFAOYSA-N
XLogP4.77
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.01
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

6,13-bis(3-morpholin-4-ylpropyl)-2-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165087236
4-[3-[3-(2-chlorophenyl)phenyl]propyl]morpholine
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2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
6-hydroxy-2-(3-morpholin-4-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 6125753
2-amino-8-(morpholin-4-ylmethyl)-4-phenylindeno[1,2-d]pyrimidin-5-one
CID 54760221
4-[3-[3-(4-methylphenyl)phenyl]propyl]morpholine
CID 170869539
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 165099636) is 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is O=C1c2cc(-c3cccc(CN4CCCC4)c3)c3c4c(cc(CCCN5CCCC5)c(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O.
What is the InChIKey of 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is YCKVMHSNAMDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N6O6/c53-43-37-30-35(11-6-16-47-12-1-2-13-47)39-40-38(44(54)51(45(39)55)19-7-17-48-21-25-57-26-22-48)31-36(34-10-5-9-33(29-34)32-50-14-3-4-15-50)42(41(37)40)46(56)52(43)20-8-18-49-23-27-58-28-24-49/h5,9-10,29-31H,1-4,6-8,11-28,32H2.
What are the key properties of 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 791.01 g/mol, XLogP of 4.77, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(3-morpholin-4-ylpropyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-9-(3-pyrrolidin-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 165099636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).