6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C52H58N10O4 — CID 71458562

IUPAC6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCN(CCCN(Cc1ccccn1)Cc1ccccn1)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCN(Cc1ccccn1)Cc1ccccn1)C3=O
InChIInChI=1S/C52H58N10O4/c1-57(27-11-31-59(35-39-15-3-7-23-53-39)36-40-16-4-8-24-54-40)29-13-33-61-49(63)43-19-21-45-48-46(22-20-44(47(43)48)50(61)64)52(66)62(51(45)65)34-14-30-58(2)28-12-32-60(37-41-17-5-9-25-55-41)38-42-18-6-10-26-56-42/h3-10,15-26H,11-14,27-38H2,1-2H3
InChIKeyBOFMVIBEKSTVTC-UHFFFAOYSA-N
MW887.10 g/mol
LogP6.44
Rot. Bonds24

About 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 71458562) has the molecular formula C52H58N10O4 and a molecular weight of 887.10 g/mol. Its IUPAC name is 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID71458562
Molecular FormulaC52H58N10O4
Molecular Weight887.10 g/mol
Exact Mass886.46
IUPAC Name6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCN(CCCN(Cc1ccccn1)Cc1ccccn1)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCN(Cc1ccccn1)Cc1ccccn1)C3=O
InChIInChI=1S/C52H58N10O4/c1-57(27-11-31-59(35-39-15-3-7-23-53-39)36-40-16-4-8-24-54-40)29-13-33-61-49(63)43-19-21-45-48-46(22-20-44(47(43)48)50(61)64)52(66)62(51(45)65)34-14-30-58(2)28-12-32-60(37-41-17-5-9-25-55-41)38-42-18-6-10-26-56-42/h3-10,15-26H,11-14,27-38H2,1-2H3
InChIKeyBOFMVIBEKSTVTC-UHFFFAOYSA-N
XLogP6.44
TPSA139.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.10
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 71458562) is 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CN(CCCN(Cc1ccccn1)Cc1ccccn1)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCN(Cc1ccccn1)Cc1ccccn1)C3=O.
What is the InChIKey of 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is BOFMVIBEKSTVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N10O4/c1-57(27-11-31-59(35-39-15-3-7-23-53-39)36-40-16-4-8-24-54-40)29-13-33-61-49(63)43-19-21-45-48-46(22-20-44(47(43)48)50(61)64)52(66)62(51(45)65)34-14-30-58(2)28-12-32-60(37-41-17-5-9-25-55-41)38-42-18-6-10-26-56-42/h3-10,15-26H,11-14,27-38H2,1-2H3.
What are the key properties of 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 887.10 g/mol, XLogP of 6.44, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 71458562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).