3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C27H26N4O4 — CID 21216864

IUPAC3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C27H26N4O4/c1-30(2)10-5-11-31-19-9-7-15(35-4)13-17(19)21-23-22(26(32)29-27(23)33)20-16-12-14(34-3)6-8-18(16)28-24(20)25(21)31/h6-9,12-13,28H,5,10-11H2,1-4H3,(H,29,32,33)
InChIKeyWIOMFKWXMDGPIR-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.28
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 21216864) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID21216864
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C27H26N4O4/c1-30(2)10-5-11-31-19-9-7-15(35-4)13-17(19)21-23-22(26(32)29-27(23)33)20-16-12-14(34-3)6-8-18(16)28-24(20)25(21)31/h6-9,12-13,28H,5,10-11H2,1-4H3,(H,29,32,33)
InChIKeyWIOMFKWXMDGPIR-UHFFFAOYSA-N
XLogP4.28
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 21216864) is 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)C(=O)NC4=O)c2c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is WIOMFKWXMDGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-30(2)10-5-11-31-19-9-7-15(35-4)13-17(19)21-23-22(26(32)29-27(23)33)20-16-12-14(34-3)6-8-18(16)28-24(20)25(21)31/h6-9,12-13,28H,5,10-11H2,1-4H3,(H,29,32,33).
What are the key properties of 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 470.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-7,19-dimethoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 21216864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).