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

C40H40N6O2 — CID 4728781

IUPAC12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)c3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C40H40N6O2/c1-35(2)37(5)18-20-39(35,31-29(37)43-25-14-7-9-16-27(25)45-31)33(47)41-23-12-11-13-24(22-23)42-34(48)40-21-19-38(6,36(40,3)4)30-32(40)46-28-17-10-8-15-26(28)44-30/h7-17,22H,18-21H2,1-6H3,(H,41,47)(H,42,48)
InChIKeyJBALJOQKPIQUCA-UHFFFAOYSA-N
MW636.80 g/mol
LogP7.51
Rot. Bonds4

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

12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728781) has the molecular formula C40H40N6O2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 12,15,15-trimethyl-N-[3-[(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]-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-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID4728781
Molecular FormulaC40H40N6O2
Molecular Weight636.80 g/mol
Exact Mass636.32
IUPAC Name12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)c3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C40H40N6O2/c1-35(2)37(5)18-20-39(35,31-29(37)43-25-14-7-9-16-27(25)45-31)33(47)41-23-12-11-13-24(22-23)42-34(48)40-21-19-38(6,36(40,3)4)30-32(40)46-28-17-10-8-15-26(28)44-30/h7-17,22H,18-21H2,1-6H3,(H,41,47)(H,42,48)
InChIKeyJBALJOQKPIQUCA-UHFFFAOYSA-N
XLogP7.51
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12,15,15-trimethyl-N-[3-[(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]-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-[3-[(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]-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-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728781) is 12,15,15-trimethyl-N-[3-[(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]-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-[3-[(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]-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-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)c3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is JBALJOQKPIQUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O2/c1-35(2)37(5)18-20-39(35,31-29(37)43-25-14-7-9-16-27(25)45-31)33(47)41-23-12-11-13-24(22-23)42-34(48)40-21-19-38(6,36(40,3)4)30-32(40)46-28-17-10-8-15-26(28)44-30/h7-17,22H,18-21H2,1-6H3,(H,41,47)(H,42,48).
What are the key properties of 12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
12,15,15-trimethyl-N-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 636.80 g/mol, XLogP of 7.51, 4 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-[3-[(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]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).