14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide

C45H55N11O4 — CID 135426710

IUPAC14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
SMILESCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c(nn5CCN(C)C)-c5cc(OC)ccc5Nc46)c(c13)N2
InChIInChI=1S/C45H55N11O4/c1-52(2)22-24-55-36-16-12-30(40-38(36)42(50-55)32-26-28(59-6)10-14-34(32)48-40)44(57)46-18-8-20-54(5)21-9-19-47-45(58)31-13-17-37-39-41(31)49-35-15-11-29(60-7)27-33(35)43(39)51-56(37)25-23-53(3)4/h10-17,26-27,48-49H,8-9,18-25H2,1-7H3,(H,46,57)(H,47,58)
InChIKeySMROYVOGMSQMJK-UHFFFAOYSA-N
MW814.01 g/mol
LogP5.85
Rot. Bonds18

About 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide

14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide (PubChem CID 135426710) has the molecular formula C45H55N11O4 and a molecular weight of 814.01 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
PubChem CID135426710
Molecular FormulaC45H55N11O4
Molecular Weight814.01 g/mol
Exact Mass813.44
IUPAC Name14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
SMILESCOc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c(nn5CCN(C)C)-c5cc(OC)ccc5Nc46)c(c13)N2
InChIInChI=1S/C45H55N11O4/c1-52(2)22-24-55-36-16-12-30(40-38(36)42(50-55)32-26-28(59-6)10-14-34(32)48-40)44(57)46-18-8-20-54(5)21-9-19-47-45(58)31-13-17-37-39-41(31)49-35-15-11-29(60-7)27-33(35)43(39)51-56(37)25-23-53(3)4/h10-17,26-27,48-49H,8-9,18-25H2,1-7H3,(H,46,57)(H,47,58)
InChIKeySMROYVOGMSQMJK-UHFFFAOYSA-N
XLogP5.85
TPSA146.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide (CID 135426710) is 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide is COc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c(nn5CCN(C)C)-c5cc(OC)ccc5Nc46)c(c13)N2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The InChIKey is SMROYVOGMSQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N11O4/c1-52(2)22-24-55-36-16-12-30(40-38(36)42(50-55)32-26-28(59-6)10-14-34(32)48-40)44(57)46-18-8-20-54(5)21-9-19-47-45(58)31-13-17-37-39-41(31)49-35-15-11-29(60-7)27-33(35)43(39)51-56(37)25-23-53(3)4/h10-17,26-27,48-49H,8-9,18-25H2,1-7H3,(H,46,57)(H,47,58).
What are the key properties of 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide has a molecular weight of 814.01 g/mol, XLogP of 5.85, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-N-[3-[3-[[14-[2-(dimethylamino)ethyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]propyl-methylamino]propyl]-4-methoxy-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide is sourced from PubChem (CID 135426710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).