6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C29H28N4O4 — CID 5330772

IUPAC6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCOCC3)c2c1)C(=O)NC4=O
InChIInChI=1S/C29H28N4O4/c1-31-11-8-17-4-6-20-23(26(17)31)25-24(28(34)30-29(25)35)22-19-7-5-18(36-2)16-21(19)33(27(20)22)10-3-9-32-12-14-37-15-13-32/h4-8,11,16H,3,9-10,12-15H2,1-2H3,(H,30,34,35)
InChIKeyFVTCOCMWUORHEE-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.05
Rot. Bonds5

About 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330772) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330772
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCOCC3)c2c1)C(=O)NC4=O
InChIInChI=1S/C29H28N4O4/c1-31-11-8-17-4-6-20-23(26(17)31)25-24(28(34)30-29(25)35)22-19-7-5-18(36-2)16-21(19)33(27(20)22)10-3-9-32-12-14-37-15-13-32/h4-8,11,16H,3,9-10,12-15H2,1-2H3,(H,30,34,35)
InChIKeyFVTCOCMWUORHEE-UHFFFAOYSA-N
XLogP4.05
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330772) is 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCOCC3)c2c1)C(=O)NC4=O.
What is the InChIKey of 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is FVTCOCMWUORHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-31-11-8-17-4-6-20-23(26(17)31)25-24(28(34)30-29(25)35)22-19-7-5-18(36-2)16-21(19)33(27(20)22)10-3-9-32-12-14-37-15-13-32/h4-8,11,16H,3,9-10,12-15H2,1-2H3,(H,30,34,35).
What are the key properties of 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 496.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-18-methyl-3-(3-morpholin-4-ylpropyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).