7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C37H42N4O7 — CID 162671799

IUPAC7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C37H42N4O7/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44)
InChIKeyUYSMPOTUUGPRIT-UHFFFAOYSA-N
MW654.76 g/mol
LogP5.84
Rot. Bonds13

About 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 162671799) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

Compound Name7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
PubChem CID162671799
Molecular FormulaC37H42N4O7
Molecular Weight654.76 g/mol
Exact Mass654.31
IUPAC Name7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIInChI=1S/C37H42N4O7/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44)
InChIKeyUYSMPOTUUGPRIT-UHFFFAOYSA-N
XLogP5.84
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The IUPAC name of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 162671799) is 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.
What is the SMILES notation for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The canonical SMILES for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.
What is the InChIKey of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
The InChIKey is UYSMPOTUUGPRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44).
What are the key properties of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?
7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 654.76 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 162671799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).