6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

About 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 101246453) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 Name	6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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	101246453
Molecular Formula	C33H30N4O4
Molecular Weight	546.63 g/mol
Exact Mass	546.23
IUPAC Name	6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILES	CCCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(Cc1ccnc(-c2ccccn2)c1)C3=O
InChI	InChI=1S/C33H30N4O4/c1-3-5-8-20(4-2)18-36-30(38)22-10-12-24-29-25(13-11-23(28(22)29)31(36)39)33(41)37(32(24)40)19-21-14-16-35-27(17-21)26-9-6-7-15-34-26/h6-7,9-17,20H,3-5,8,18-19H2,1-2H3
InChIKey	KMCNIWGBTDQOET-UHFFFAOYSA-N
XLogP	5.91
TPSA	100.54 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 101246453) is 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 CCCCC(CC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(Cc1ccnc(-c2ccccn2)c1)C3=O.

What is the InChIKey of 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 KMCNIWGBTDQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-3-5-8-20(4-2)18-36-30(38)22-10-12-24-29-25(13-11-23(28(22)29)31(36)39)33(41)37(32(24)40)19-21-14-16-35-27(17-21)26-9-6-7-15-34-26/h6-7,9-17,20H,3-5,8,18-19H2,1-2H3.

What are the key properties of 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 546.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethylhexyl)-13-[(2-pyridin-2-yl-4-pyridinyl)methyl]-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 101246453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).