(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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

C26H28N4O5 — CID 14761107

IUPAC(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(O)ccc3nc2-1
InChIInChI=1S/C26H28N4O5/c1-3-26(34)19-11-21-23-15(12-30(21)24(32)18(19)14-35-25(26)33)10-16-17(22(31)5-4-20(16)27-23)13-29-8-6-28(2)7-9-29/h4-5,10-11,31,34H,3,6-9,12-14H2,1-2H3/t26-/m0/s1
InChIKeyKWZZLDXIKMLRPZ-SANMLTNESA-N
MW476.53 g/mol
LogP1.53
Rot. Bonds3

About (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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

(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 14761107) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 Name(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 CID14761107
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(O)ccc3nc2-1
InChIInChI=1S/C26H28N4O5/c1-3-26(34)19-11-21-23-15(12-30(21)24(32)18(19)14-35-25(26)33)10-16-17(22(31)5-4-20(16)27-23)13-29-8-6-28(2)7-9-29/h4-5,10-11,31,34H,3,6-9,12-14H2,1-2H3/t26-/m0/s1
InChIKeyKWZZLDXIKMLRPZ-SANMLTNESA-N
XLogP1.53
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 14761107) is (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 KWZZLDXIKMLRPZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-26(34)19-11-21-23-15(12-30(21)24(32)18(19)14-35-25(26)33)10-16-17(22(31)5-4-20(16)27-23)13-29-8-6-28(2)7-9-29/h4-5,10-11,31,34H,3,6-9,12-14H2,1-2H3/t26-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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?
(19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 476.53 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-7,19-dihydroxy-8-[(4-methylpiperazin-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 14761107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).