N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide

C26H25ClN6O3 — CID 134189807

IUPACN-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide
SMILESCOCNc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H25ClN6O3/c1-36-15-29-18-11-12-19-21(13-18)30-22(34)6-4-2-3-5-20(25-32-23(19)24(27)33-25)31-26(35)17-9-7-16(14-28)8-10-17/h2-3,7-13,20,29H,4-6,15H2,1H3,(H,30,34)(H,31,35)(H,32,33)/b3-2+/t20-/m0/s1
InChIKeyOHEIWOLOEZNGPV-NUALSEBGSA-N
MW504.98 g/mol
LogP4.77
Rot. Bonds5

About N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide

N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide (PubChem CID 134189807) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide
PubChem CID134189807
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC NameN-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide
SMILESCOCNc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H25ClN6O3/c1-36-15-29-18-11-12-19-21(13-18)30-22(34)6-4-2-3-5-20(25-32-23(19)24(27)33-25)31-26(35)17-9-7-16(14-28)8-10-17/h2-3,7-13,20,29H,4-6,15H2,1H3,(H,30,34)(H,31,35)(H,32,33)/b3-2+/t20-/m0/s1
InChIKeyOHEIWOLOEZNGPV-NUALSEBGSA-N
XLogP4.77
TPSA131.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide?
The IUPAC name of N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide (CID 134189807) is N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide?
The canonical SMILES for N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide is COCNc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide?
The InChIKey is OHEIWOLOEZNGPV-NUALSEBGSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-36-15-29-18-11-12-19-21(13-18)30-22(34)6-4-2-3-5-20(25-32-23(19)24(27)33-25)31-26(35)17-9-7-16(14-28)8-10-17/h2-3,7-13,20,29H,4-6,15H2,1H3,(H,30,34)(H,31,35)(H,32,33)/b3-2+/t20-/m0/s1.
What are the key properties of N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide?
N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide has a molecular weight of 504.98 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(12E,15S)-18-chloro-5-(methoxymethylamino)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-4-cyanobenzamide is sourced from PubChem (CID 134189807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).