(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate

C33H39N5O5 — CID 163456902

IUPAC(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)C3(O)CC
InChIInChI=1S/C33H39N5O5/c1-3-22-23-16-21(43-32(41)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-27(23)35-29-25(22)19-38-28(29)17-26-24(30(38)39)18-34-31(40)33(26,42)4-2/h8-9,16-17,20,42H,3-7,10-15,18-19H2,1-2H3,(H,34,40)
InChIKeyBLFXJNBTODQXRV-UHFFFAOYSA-N
MW585.71 g/mol
LogP3.66
Rot. Bonds4

About (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate

(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 163456902) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID163456902
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)C3(O)CC
InChIInChI=1S/C33H39N5O5/c1-3-22-23-16-21(43-32(41)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-27(23)35-29-25(22)19-38-28(29)17-26-24(30(38)39)18-34-31(40)33(26,42)4-2/h8-9,16-17,20,42H,3-7,10-15,18-19H2,1-2H3,(H,34,40)
InChIKeyBLFXJNBTODQXRV-UHFFFAOYSA-N
XLogP3.66
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[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)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 157266964
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 15594211
[(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10258163
(10,19-diethyl-19-hydroxy-14-oxo-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)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 123840755
[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-6-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
CID 163197393
[(19R)-10-ethyl-19-hydroxy-19-methyliodanuidyl-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 147637700
[(19S)-10-ethyl-19-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 135189995
[(19S)-10-ethenyl-19-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 102107701
(10,19-diethyl-14,18-dioxo-19-propan-2-yloxy-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)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 146822641
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 2-hydroxy-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58730923
(10-ethyl-14,18-dioxo-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)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 129225937
[19-ethyl-19-hydroxy-10-(1-hydroxypropyl)-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163197395

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate (CID 163456902) is (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)C3(O)CC.
What is the InChIKey of (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is BLFXJNBTODQXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-3-22-23-16-21(43-32(41)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-27(23)35-29-25(22)19-38-28(29)17-26-24(30(38)39)18-34-31(40)33(26,42)4-2/h8-9,16-17,20,42H,3-7,10-15,18-19H2,1-2H3,(H,34,40).
What are the key properties of (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate?
(10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 163456902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).