N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide

C30H27N7O4 — CID 137118621

IUPACN-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccnc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C30H27N7O4/c1-36(2)16-6-9-23(38)33-22-14-15-32-26-21(22)17-40-30-24(26)27-25(29(39)34-30)28(31)37(35-27)18-10-12-20(13-11-18)41-19-7-4-3-5-8-19/h3-15H,16-17,31H2,1-2H3,(H,34,39)(H,32,33,38)
InChIKeyUGJATCVTUSEXBS-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.10
Rot. Bonds7

About N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide

N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 137118621) has the molecular formula C30H27N7O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID137118621
Molecular FormulaC30H27N7O4
Molecular Weight549.59 g/mol
Exact Mass549.21
IUPAC NameN-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccnc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C30H27N7O4/c1-36(2)16-6-9-23(38)33-22-14-15-32-26-21(22)17-40-30-24(26)27-25(29(39)34-30)28(31)37(35-27)18-10-12-20(13-11-18)41-19-7-4-3-5-8-19/h3-15H,16-17,31H2,1-2H3,(H,34,39)(H,32,33,38)
InChIKeyUGJATCVTUSEXBS-UHFFFAOYSA-N
XLogP4.10
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide (CID 137118621) is N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccnc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.
What is the InChIKey of N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UGJATCVTUSEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O4/c1-36(2)16-6-9-23(38)33-22-14-15-32-26-21(22)17-40-30-24(26)27-25(29(39)34-30)28(31)37(35-27)18-10-12-20(13-11-18)41-19-7-4-3-5-8-19/h3-15H,16-17,31H2,1-2H3,(H,34,39)(H,32,33,38).
What are the key properties of N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide?
N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 549.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-amino-12-oxo-15-(4-phenoxyphenyl)-9-oxa-3,11,15,16-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 137118621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).