N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide

C24H28IN3O5 — CID 68574688

IUPACN-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCCN(C)C)C2=CCN3OCOc4ccc3c2c4)cc1OC
InChIInChI=1S/C24H28IN3O5/c1-26(2)9-5-10-27(24(29)17-13-22(30-3)23(31-4)14-19(17)25)20-8-11-28-21-7-6-16(12-18(20)21)32-15-33-28/h6-8,12-14H,5,9-11,15H2,1-4H3
InChIKeyCDCNUTNFDOKGOJ-UHFFFAOYSA-N
MW565.41 g/mol
LogP3.84
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide

N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide (PubChem CID 68574688) has the molecular formula C24H28IN3O5 and a molecular weight of 565.41 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide
PubChem CID68574688
Molecular FormulaC24H28IN3O5
Molecular Weight565.41 g/mol
Exact Mass565.11
IUPAC NameN-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCCN(C)C)C2=CCN3OCOc4ccc3c2c4)cc1OC
InChIInChI=1S/C24H28IN3O5/c1-26(2)9-5-10-27(24(29)17-13-22(30-3)23(31-4)14-19(17)25)20-8-11-28-21-7-6-16(12-18(20)21)32-15-33-28/h6-8,12-14H,5,9-11,15H2,1-4H3
InChIKeyCDCNUTNFDOKGOJ-UHFFFAOYSA-N
XLogP3.84
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide (CID 68574688) is N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide is COc1cc(I)c(C(=O)N(CCCN(C)C)C2=CCN3OCOc4ccc3c2c4)cc1OC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The InChIKey is CDCNUTNFDOKGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN3O5/c1-26(2)9-5-10-27(24(29)17-13-22(30-3)23(31-4)14-19(17)25)20-8-11-28-21-7-6-16(12-18(20)21)32-15-33-28/h6-8,12-14H,5,9-11,15H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide?
N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide has a molecular weight of 565.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(2,4-dioxa-5-azatricyclo[7.3.1.05,10]trideca-1(13),7,9,11-tetraen-8-yl)-2-iodo-4,5-dimethoxybenzamide is sourced from PubChem (CID 68574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).