6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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

C30H31N5O3 — CID 5330770

IUPAC6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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(CCCN3CCN(C)CC3)c2c1)C(=O)NC4=O
InChIInChI=1S/C30H31N5O3/c1-32-13-15-34(16-14-32)10-4-11-35-22-17-19(38-3)6-8-20(22)23-25-26(30(37)31-29(25)36)24-21(28(23)35)7-5-18-9-12-33(2)27(18)24/h5-9,12,17H,4,10-11,13-16H2,1-3H3,(H,31,36,37)
InChIKeyWKUAOHBRCMZTIL-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.97
Rot. Bonds5

About 6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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 5330770) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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 CID5330770
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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(CCCN3CCN(C)CC3)c2c1)C(=O)NC4=O
InChIInChI=1S/C30H31N5O3/c1-32-13-15-34(16-14-32)10-4-11-35-22-17-19(38-3)6-8-20(22)23-25-26(30(37)31-29(25)36)24-21(28(23)35)7-5-18-9-12-33(2)27(18)24/h5-9,12,17H,4,10-11,13-16H2,1-3H3,(H,31,36,37)
InChIKeyWKUAOHBRCMZTIL-UHFFFAOYSA-N
XLogP3.97
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.97
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-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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 5330770) is 6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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(CCCN3CCN(C)CC3)c2c1)C(=O)NC4=O.
What is the InChIKey of 6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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 WKUAOHBRCMZTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-32-13-15-34(16-14-32)10-4-11-35-22-17-19(38-3)6-8-20(22)23-25-26(30(37)31-29(25)36)24-21(28(23)35)7-5-18-9-12-33(2)27(18)24/h5-9,12,17H,4,10-11,13-16H2,1-3H3,(H,31,36,37).
What are the key properties of 6-methoxy-18-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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 509.61 g/mol, XLogP of 3.97, 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-(4-methylpiperazin-1-yl)propyl]-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 5330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).