3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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

C28H28N4O4 — CID 21216834

IUPAC3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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
SMILESCOc1cc2c3c4c(c5c6ccccc6n(C)c5c3n(CCCN(C)C)c2cc1OC)C(=O)NC4=O
InChIInChI=1S/C28H28N4O4/c1-30(2)11-8-12-32-18-14-20(36-5)19(35-4)13-16(18)22-24-23(27(33)29-28(24)34)21-15-9-6-7-10-17(15)31(3)25(21)26(22)32/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,29,33,34)
InChIKeyWVCCFUUTXNNVSD-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.29
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 21216834) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 CID21216834
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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
SMILESCOc1cc2c3c4c(c5c6ccccc6n(C)c5c3n(CCCN(C)C)c2cc1OC)C(=O)NC4=O
InChIInChI=1S/C28H28N4O4/c1-30(2)11-8-12-32-18-14-20(36-5)19(35-4)13-16(18)22-24-23(27(33)29-28(24)34)21-15-9-6-7-10-17(15)31(3)25(21)26(22)32/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,29,33,34)
InChIKeyWVCCFUUTXNNVSD-UHFFFAOYSA-N
XLogP4.29
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 21216834) is 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 COc1cc2c3c4c(c5c6ccccc6n(C)c5c3n(CCCN(C)C)c2cc1OC)C(=O)NC4=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 WVCCFUUTXNNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-30(2)11-8-12-32-18-14-20(36-5)19(35-4)13-16(18)22-24-23(27(33)29-28(24)34)21-15-9-6-7-10-17(15)31(3)25(21)26(22)32/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,29,33,34).
What are the key properties of 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 484.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-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 21216834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).