N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

C23H24N6O3 — CID 122523515

IUPACN-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)c1cc2c(N3CCCN(C)CC3)ccnc2n2c1nc1cc3c(cc12)OCO3
InChIInChI=1S/C23H24N6O3/c1-24-23(30)15-10-14-17(28-7-3-6-27(2)8-9-28)4-5-25-21(14)29-18-12-20-19(31-13-32-20)11-16(18)26-22(15)29/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,24,30)
InChIKeyOOENWRTUWHJFEM-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.27
Rot. Bonds2

About N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (PubChem CID 122523515) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.

Molecular Properties

Compound NameN-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
PubChem CID122523515
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)c1cc2c(N3CCCN(C)CC3)ccnc2n2c1nc1cc3c(cc12)OCO3
InChIInChI=1S/C23H24N6O3/c1-24-23(30)15-10-14-17(28-7-3-6-27(2)8-9-28)4-5-25-21(14)29-18-12-20-19(31-13-32-20)11-16(18)26-22(15)29/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,24,30)
InChIKeyOOENWRTUWHJFEM-UHFFFAOYSA-N
XLogP2.27
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The IUPAC name of N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (CID 122523515) is N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.
What is the SMILES notation for N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The canonical SMILES for N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is CNC(=O)c1cc2c(N3CCCN(C)CC3)ccnc2n2c1nc1cc3c(cc12)OCO3.
What is the InChIKey of N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The InChIKey is OOENWRTUWHJFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-24-23(30)15-10-14-17(28-7-3-6-27(2)8-9-28)4-5-25-21(14)29-18-12-20-19(31-13-32-20)11-16(18)26-22(15)29/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,24,30).
What are the key properties of N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is sourced from PubChem (CID 122523515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).