10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione

C25H30N6O2 — CID 11102354

IUPAC10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCCn1c(=O)c2ccc3c4c(nn3CCCN(C)C)c3ccccc3n(c1=O)c24
InChIInChI=1S/C25H30N6O2/c1-27(2)13-7-15-29-24(32)18-11-12-20-21-22(26-30(20)16-8-14-28(3)4)17-9-5-6-10-19(17)31(23(18)21)25(29)33/h5-6,9-12H,7-8,13-16H2,1-4H3
InChIKeyHNFWKRPCVPLBKQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.46
Rot. Bonds8

About 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione

10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione (PubChem CID 11102354) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione.

Molecular Properties

Compound Name10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
PubChem CID11102354
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione
SMILESCN(C)CCCn1c(=O)c2ccc3c4c(nn3CCCN(C)C)c3ccccc3n(c1=O)c24
InChIInChI=1S/C25H30N6O2/c1-27(2)13-7-15-29-24(32)18-11-12-20-21-22(26-30(20)16-8-14-28(3)4)17-9-5-6-10-19(17)31(23(18)21)25(29)33/h5-6,9-12H,7-8,13-16H2,1-4H3
InChIKeyHNFWKRPCVPLBKQ-UHFFFAOYSA-N
XLogP2.46
TPSA67.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The IUPAC name of 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione (CID 11102354) is 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione.
What is the SMILES notation for 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The canonical SMILES for 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione is CN(C)CCCn1c(=O)c2ccc3c4c(nn3CCCN(C)C)c3ccccc3n(c1=O)c24.
What is the InChIKey of 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
The InChIKey is HNFWKRPCVPLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-27(2)13-7-15-29-24(32)18-11-12-20-21-22(26-30(20)16-8-14-28(3)4)17-9-5-6-10-19(17)31(23(18)21)25(29)33/h5-6,9-12H,7-8,13-16H2,1-4H3.
What are the key properties of 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione?
10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione has a molecular weight of 446.56 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[3-(dimethylamino)propyl]-1,9,10,16-tetrazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-2,4,6,8,11(19),12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 11102354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).