(19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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

C31H36N4O5 — CID 14761111

IUPAC(19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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(CN4CCC(N5CCCCC5)CC4)c(O)ccc3nc2-1
InChIInChI=1S/C31H36N4O5/c1-2-31(39)24-15-26-28-19(16-35(26)29(37)23(24)18-40-30(31)38)14-21-22(27(36)7-6-25(21)32-28)17-33-12-8-20(9-13-33)34-10-4-3-5-11-34/h6-7,14-15,20,36,39H,2-5,8-13,16-18H2,1H3/t31-/m0/s1
InChIKeyYIPGKHZMSPVPMN-HKBQPEDESA-N
MW544.65 g/mol
LogP3.24
Rot. Bonds4

About (19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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 14761111) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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 CID14761111
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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(CN4CCC(N5CCCCC5)CC4)c(O)ccc3nc2-1
InChIInChI=1S/C31H36N4O5/c1-2-31(39)24-15-26-28-19(16-35(26)29(37)23(24)18-40-30(31)38)14-21-22(27(36)7-6-25(21)32-28)17-33-12-8-20(9-13-33)34-10-4-3-5-11-34/h6-7,14-15,20,36,39H,2-5,8-13,16-18H2,1H3/t31-/m0/s1
InChIKeyYIPGKHZMSPVPMN-HKBQPEDESA-N
XLogP3.24
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.24
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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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 14761111) is (19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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(CN4CCC(N5CCCCC5)CC4)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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 YIPGKHZMSPVPMN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H36N4O5/c1-2-31(39)24-15-26-28-19(16-35(26)29(37)23(24)18-40-30(31)38)14-21-22(27(36)7-6-25(21)32-28)17-33-12-8-20(9-13-33)34-10-4-3-5-11-34/h6-7,14-15,20,36,39H,2-5,8-13,16-18H2,1H3/t31-/m0/s1.
What are the key properties of (19S)-19-ethyl-7,19-dihydroxy-8-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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 544.65 g/mol, XLogP of 3.24, 4 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-piperidin-1-ylpiperidin-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 14761111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).