(19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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

C25H25N3O6 — CID 14761104

IUPAC(19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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(CN4CCOCC4)c(O)ccc3nc2-1
InChIInChI=1S/C25H25N3O6/c1-2-25(32)18-10-20-22-14(11-28(20)23(30)17(18)13-34-24(25)31)9-15-16(12-27-5-7-33-8-6-27)21(29)4-3-19(15)26-22/h3-4,9-10,29,32H,2,5-8,11-13H2,1H3/t25-/m0/s1
InChIKeyHHGDSMGXVQDEOV-VWLOTQADSA-N
MW463.49 g/mol
LogP1.62
Rot. Bonds3

About (19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 14761104) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 CID14761104
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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(CN4CCOCC4)c(O)ccc3nc2-1
InChIInChI=1S/C25H25N3O6/c1-2-25(32)18-10-20-22-14(11-28(20)23(30)17(18)13-34-24(25)31)9-15-16(12-27-5-7-33-8-6-27)21(29)4-3-19(15)26-22/h3-4,9-10,29,32H,2,5-8,11-13H2,1H3/t25-/m0/s1
InChIKeyHHGDSMGXVQDEOV-VWLOTQADSA-N
XLogP1.62
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.62
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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 14761104) is (19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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(CN4CCOCC4)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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 HHGDSMGXVQDEOV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-2-25(32)18-10-20-22-14(11-28(20)23(30)17(18)13-34-24(25)31)9-15-16(12-27-5-7-33-8-6-27)21(29)4-3-19(15)26-22/h3-4,9-10,29,32H,2,5-8,11-13H2,1H3/t25-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-8-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 463.49 g/mol, XLogP of 1.62, 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-(morpholin-4-ylmethyl)-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 14761104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).