7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C36H41N5O5 — CID 176554610

IUPAC7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCN(CCCCCCN1CCN(Cc2c(O)ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)C3O)CC1)c1ccccc1
InChIInChI=1S/C36H41N5O5/c1-38(25-9-5-4-6-10-25)13-7-2-3-8-14-39-15-17-40(18-16-39)22-28-26-19-24-21-41-31(33(24)37-30(26)11-12-32(28)42)20-27-29(35(41)44)23-46-36(45)34(27)43/h4-6,9-12,19-20,34,42-43H,2-3,7-8,13-18,21-23H2,1H3
InChIKeyDRLYDUQQXCTPMP-UHFFFAOYSA-N
MW623.75 g/mol
LogP4.04
Rot. Bonds10

About 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 176554610) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID176554610
Molecular FormulaC36H41N5O5
Molecular Weight623.75 g/mol
Exact Mass623.31
IUPAC Name7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCN(CCCCCCN1CCN(Cc2c(O)ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)C3O)CC1)c1ccccc1
InChIInChI=1S/C36H41N5O5/c1-38(25-9-5-4-6-10-25)13-7-2-3-8-14-39-15-17-40(18-16-39)22-28-26-19-24-21-41-31(33(24)37-30(26)11-12-32(28)42)20-27-29(35(41)44)23-46-36(45)34(27)43/h4-6,9-12,19-20,34,42-43H,2-3,7-8,13-18,21-23H2,1H3
InChIKeyDRLYDUQQXCTPMP-UHFFFAOYSA-N
XLogP4.04
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

19-hydroxy-8-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143551410
(19S)-8-[[4-(dimethylamino)piperidin-1-yl]methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170079075
19-ethyl-7,19-dihydroxy-8-[[2-hydroxyethyl(methyl)amino]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 175476319
(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
CID 163915061
7-bromo-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;ethane
CID 171092239
7-bromo-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 171092240
7-chloro-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894516
N-[2-[(19S)-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036415
(19S)-7-amino-10-butyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 166138708
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
19-ethyl-8-[[ethyl(methyl)amino]methyl]-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 72574185
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) propanoate
CID 166810931

Frequently Asked Questions

What is the IUPAC name of 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 176554610) is 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CN(CCCCCCN1CCN(Cc2c(O)ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)C3O)CC1)c1ccccc1.
What is the InChIKey of 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is DRLYDUQQXCTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-38(25-9-5-4-6-10-25)13-7-2-3-8-14-39-15-17-40(18-16-39)22-28-26-19-24-21-41-31(33(24)37-30(26)11-12-32(28)42)20-27-29(35(41)44)23-46-36(45)34(27)43/h4-6,9-12,19-20,34,42-43H,2-3,7-8,13-18,21-23H2,1H3.
What are the key properties of 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 623.75 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 176554610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).