8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one

C21H24ClNO5 — CID 163688117

IUPAC8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(O)O)cn1C1C2C1(C)C
InChIInChI=1S/C21H24ClNO5/c1-21(2)18-12-8-17(28-6-4-5-27-3)14(22)7-11(12)15-9-16(24)13(20(25)26)10-23(15)19(18)21/h7-10,18-20,25-26H,4-6H2,1-3H3
InChIKeyJQQLSLUDDNKSDP-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.25
Rot. Bonds6

About 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one

8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one (PubChem CID 163688117) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one.

Molecular Properties

Compound Name8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one
PubChem CID163688117
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(O)O)cn1C1C2C1(C)C
InChIInChI=1S/C21H24ClNO5/c1-21(2)18-12-8-17(28-6-4-5-27-3)14(22)7-11(12)15-9-16(24)13(20(25)26)10-23(15)19(18)21/h7-10,18-20,25-26H,4-6H2,1-3H3
InChIKeyJQQLSLUDDNKSDP-UHFFFAOYSA-N
XLogP3.25
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one?
The IUPAC name of 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one (CID 163688117) is 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one.
What is the SMILES notation for 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one?
The canonical SMILES for 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(O)O)cn1C1C2C1(C)C.
What is the InChIKey of 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one?
The InChIKey is JQQLSLUDDNKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-21(2)18-12-8-17(28-6-4-5-27-3)14(22)7-11(12)15-9-16(24)13(20(25)26)10-23(15)19(18)21/h7-10,18-20,25-26H,4-6H2,1-3H3.
What are the key properties of 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one?
8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one has a molecular weight of 405.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-14-(dihydroxymethyl)-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one is sourced from PubChem (CID 163688117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).