20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

C24H24N2O6 — CID 162494622

IUPAC20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESCN(C)CCCn1c2c(c3cc(CO)c(CO)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C24H24N2O6/c1-25(2)4-3-5-26-22-16-8-19-20(32-12-31-19)9-17(16)23(29)21(22)15-6-13(10-27)14(11-28)7-18(15)24(26)30/h6-9,27-28H,3-5,10-12H2,1-2H3
InChIKeyZCYODZQGOGWIHA-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.88
Rot. Bonds6

About 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (PubChem CID 162494622) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.

Molecular Properties

Compound Name20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
PubChem CID162494622
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESCN(C)CCCn1c2c(c3cc(CO)c(CO)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C24H24N2O6/c1-25(2)4-3-5-26-22-16-8-19-20(32-12-31-19)9-17(16)23(29)21(22)15-6-13(10-27)14(11-28)7-18(15)24(26)30/h6-9,27-28H,3-5,10-12H2,1-2H3
InChIKeyZCYODZQGOGWIHA-UHFFFAOYSA-N
XLogP1.88
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The IUPAC name of 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (CID 162494622) is 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.
What is the SMILES notation for 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The canonical SMILES for 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is CN(C)CCCn1c2c(c3cc(CO)c(CO)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3.
What is the InChIKey of 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The InChIKey is ZCYODZQGOGWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-25(2)4-3-5-26-22-16-8-19-20(32-12-31-19)9-17(16)23(29)21(22)15-6-13(10-27)14(11-28)7-18(15)24(26)30/h6-9,27-28H,3-5,10-12H2,1-2H3.
What are the key properties of 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione has a molecular weight of 436.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(dimethylamino)propyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is sourced from PubChem (CID 162494622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).