(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

About (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 98408037) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name	(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID	98408037
Molecular Formula	C31H39N5O4
Molecular Weight	545.68 g/mol
Exact Mass	545.30
IUPAC Name	(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILES	CCCCN(CCCC)CCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI	InChI=1S/C31H39N5O4/c1-3-5-15-33(16-6-4-2)17-10-18-34-21-28(37)35-27(31(34)38)20-25-24-13-7-8-14-26(24)32-29(25)30(35)22-11-9-12-23(19-22)36(39)40/h7-9,11-14,19,27,30,32H,3-6,10,15-18,20-21H2,1-2H3/t27-,30-/m1/s1
InChIKey	COAOCXQICIJTEL-POURPWNDSA-N
XLogP	5.05
TPSA	102.79 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 98408037) is (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCCCN(CCCC)CCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O.

What is the InChIKey of (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is COAOCXQICIJTEL-POURPWNDSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-3-5-15-33(16-6-4-2)17-10-18-34-21-28(37)35-27(31(34)38)20-25-24-13-7-8-14-26(24)32-29(25)30(35)22-11-9-12-23(19-22)36(39)40/h7-9,11-14,19,27,30,32H,3-6,10,15-18,20-21H2,1-2H3/t27-,30-/m1/s1.

What are the key properties of (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 545.68 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 98408037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).