3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C24H20N4O2 — CID 5330714

IUPAC3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCNCCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O
InChIInChI=1S/C24H20N4O2/c1-25-11-6-12-28-16-10-5-3-8-14(16)18-20-19(23(29)27-24(20)30)17-13-7-2-4-9-15(13)26-21(17)22(18)28/h2-5,7-10,25-26H,6,11-12H2,1H3,(H,27,29,30)
InChIKeyXYIJINQWIOZSGI-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.92
Rot. Bonds4

About 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 5330714) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID5330714
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCNCCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O
InChIInChI=1S/C24H20N4O2/c1-25-11-6-12-28-16-10-5-3-8-14(16)18-20-19(23(29)27-24(20)30)17-13-7-2-4-9-15(13)26-21(17)22(18)28/h2-5,7-10,25-26H,6,11-12H2,1H3,(H,27,29,30)
InChIKeyXYIJINQWIOZSGI-UHFFFAOYSA-N
XLogP3.92
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 5330714) is 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is CNCCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O.
What is the InChIKey of 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is XYIJINQWIOZSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-25-11-6-12-28-16-10-5-3-8-14(16)18-20-19(23(29)27-24(20)30)17-13-7-2-4-9-15(13)26-21(17)22(18)28/h2-5,7-10,25-26H,6,11-12H2,1H3,(H,27,29,30).
What are the key properties of 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 396.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 5330714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).