23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C27H26N4O3 — CID 21216882

IUPAC23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCN(C)C)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C27H26N4O3/c1-29(2)12-7-13-31-19-9-6-5-8-16(19)20-22-23(27(33)28-26(22)32)21-17-14-15(34-4)10-11-18(17)30(3)24(21)25(20)31/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,32,33)
InChIKeyYHYRWFJPOHIOMX-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.28
Rot. Bonds5

About 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 21216882) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID21216882
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCN(C)C)c4c1n2C)C(=O)NC3=O
InChIInChI=1S/C27H26N4O3/c1-29(2)12-7-13-31-19-9-6-5-8-16(19)20-22-23(27(33)28-26(22)32)21-17-14-15(34-4)10-11-18(17)30(3)24(21)25(20)31/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,32,33)
InChIKeyYHYRWFJPOHIOMX-UHFFFAOYSA-N
XLogP4.28
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 21216882) is 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCCN(C)C)c4c1n2C)C(=O)NC3=O.
What is the InChIKey of 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is YHYRWFJPOHIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-29(2)12-7-13-31-19-9-6-5-8-16(19)20-22-23(27(33)28-26(22)32)21-17-14-15(34-4)10-11-18(17)30(3)24(21)25(20)31/h5-6,8-11,14H,7,12-13H2,1-4H3,(H,28,32,33).
What are the key properties of 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 454.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 21216882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).