16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione

C26H29N7O4 — CID 11016601

IUPAC16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCCC3)c3cc([N+](=O)[O-])ccc3n(c1=O)c24
InChIInChI=1S/C26H29N7O4/c1-28(2)12-14-30-25(34)18-7-9-21-22-23(27-31(21)15-13-29-10-4-3-5-11-29)19-16-17(33(36)37)6-8-20(19)32(24(18)22)26(30)35/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyGIMLOZSIANGORW-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.51
Rot. Bonds7

About 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione

16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione (PubChem CID 11016601) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione.

Molecular Properties

Compound Name16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione
PubChem CID11016601
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCCC3)c3cc([N+](=O)[O-])ccc3n(c1=O)c24
InChIInChI=1S/C26H29N7O4/c1-28(2)12-14-30-25(34)18-7-9-21-22-23(27-31(21)15-13-29-10-4-3-5-11-29)19-16-17(33(36)37)6-8-20(19)32(24(18)22)26(30)35/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyGIMLOZSIANGORW-UHFFFAOYSA-N
XLogP2.51
TPSA110.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione?
The IUPAC name of 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione (CID 11016601) is 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione.
What is the SMILES notation for 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione?
The canonical SMILES for 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione is CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCCC3)c3cc([N+](=O)[O-])ccc3n(c1=O)c24.
What is the InChIKey of 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione?
The InChIKey is GIMLOZSIANGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-28(2)12-14-30-25(34)18-7-9-21-22-23(27-31(21)15-13-29-10-4-3-5-11-29)19-16-17(33(36)37)6-8-20(19)32(24(18)22)26(30)35/h6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione?
16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione has a molecular weight of 503.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-(dimethylamino)ethyl]-5-nitro-10-(2-piperidin-1-ylethyl)-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2(7),3,5,8,11(19),12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 11016601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).