12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C47H46N6O2 — CID 4728759

IUPAC12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)C56CCC(C)(c7nc8ccccc8nc75)C6(C)C)cc4)cc3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C47H46N6O2/c1-42(2)44(5)23-25-46(42,38-36(44)50-32-11-7-9-13-34(32)52-38)40(54)48-30-19-15-28(16-20-30)27-29-17-21-31(22-18-29)49-41(55)47-26-24-45(6,43(47,3)4)37-39(47)53-35-14-10-8-12-33(35)51-37/h7-22H,23-27H2,1-6H3,(H,48,54)(H,49,55)
InChIKeyUEECCNJRKFGFIB-UHFFFAOYSA-N
MW726.93 g/mol
LogP9.10
Rot. Bonds6

About 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728759) has the molecular formula C47H46N6O2 and a molecular weight of 726.93 g/mol. Its IUPAC name is 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound Name12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID4728759
Molecular FormulaC47H46N6O2
Molecular Weight726.93 g/mol
Exact Mass726.37
IUPAC Name12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)C56CCC(C)(c7nc8ccccc8nc75)C6(C)C)cc4)cc3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C47H46N6O2/c1-42(2)44(5)23-25-46(42,38-36(44)50-32-11-7-9-13-34(32)52-38)40(54)48-30-19-15-28(16-20-30)27-29-17-21-31(22-18-29)49-41(55)47-26-24-45(6,43(47,3)4)37-39(47)53-35-14-10-8-12-33(35)51-37/h7-22H,23-27H2,1-6H3,(H,48,54)(H,49,55)
InChIKeyUEECCNJRKFGFIB-UHFFFAOYSA-N
XLogP9.10
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728759) is 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Cc4ccc(NC(=O)C56CCC(C)(c7nc8ccccc8nc75)C6(C)C)cc4)cc3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is UEECCNJRKFGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N6O2/c1-42(2)44(5)23-25-46(42,38-36(44)50-32-11-7-9-13-34(32)52-38)40(54)48-30-19-15-28(16-20-30)27-29-17-21-31(22-18-29)49-41(55)47-26-24-45(6,43(47,3)4)37-39(47)53-35-14-10-8-12-33(35)51-37/h7-22H,23-27H2,1-6H3,(H,48,54)(H,49,55).
What are the key properties of 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 726.93 g/mol, XLogP of 9.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,15-trimethyl-N-[4-[[4-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]phenyl]methyl]phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).