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

C35H45N5O6 — CID 165087236

IUPAC6,13-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
SMILESO=C1c2ccc3c4c(c(CCCN5CCCC5)cc(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
InChIInChI=1S/C35H45N5O6/c41-32-26-7-8-27-31-29(35(44)40(33(27)42)15-5-13-38-18-22-46-23-19-38)25(6-3-11-36-9-1-2-10-36)24-28(30(26)31)34(43)39(32)14-4-12-37-16-20-45-21-17-37/h7-8,24H,1-6,9-23H2
InChIKeyFBZYIKQEQCUARK-UHFFFAOYSA-N
MW631.77 g/mol
LogP2.50
Rot. Bonds12

About 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

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 (PubChem CID 165087236) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13-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
PubChem CID165087236
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Name6,13-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
SMILESO=C1c2ccc3c4c(c(CCCN5CCCC5)cc(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
InChIInChI=1S/C35H45N5O6/c41-32-26-7-8-27-31-29(35(44)40(33(27)42)15-5-13-38-18-22-46-23-19-38)25(6-3-11-36-9-1-2-10-36)24-28(30(26)31)34(43)39(32)14-4-12-37-16-20-45-21-17-37/h7-8,24H,1-6,9-23H2
InChIKeyFBZYIKQEQCUARK-UHFFFAOYSA-N
XLogP2.50
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
6-hydroxy-2-(3-morpholin-4-ylpropyl)benzo[de]isoquinoline-1,3-dione
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2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
4-[3-[3-(3-morpholin-4-ylpropyl)naphthalen-2-yl]propyl]morpholine
CID 170869299
5-[(4-fluorophenyl)methoxy]-2-(3-morpholin-4-ylpropyl)isoindole-1,3-dione
CID 22397082
11,26-di(piperidin-1-yl)-7,18-bis[2-(2-piperidin-1-ylethoxy)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 51349408
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc3c4c(c(CCCN5CCCC5)cc(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-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 FBZYIKQEQCUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c41-32-26-7-8-27-31-29(35(44)40(33(27)42)15-5-13-38-18-22-46-23-19-38)25(6-3-11-36-9-1-2-10-36)24-28(30(26)31)34(43)39(32)14-4-12-37-16-20-45-21-17-37/h7-8,24H,1-6,9-23H2.
What are the key properties of 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?
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 has a molecular weight of 631.77 g/mol, XLogP of 2.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165087236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).