ethane;(19-ethyl-19-hydroxy-8-methyl-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

C34H42N4O6 — CID 144886892

IUPACethane;(19-ethyl-19-hydroxy-8-methyl-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
SMILESCC.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C)c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1
InChIInChI=1S/C32H36N4O6.C2H6/c1-3-32(40)24-16-26-28-20(17-36(26)29(37)23(24)18-41-30(32)38)15-22-19(2)27(8-7-25(22)33-28)42-31(39)35-13-9-21(10-14-35)34-11-5-4-6-12-34;1-2/h7-8,15-16,21,40H,3-6,9-14,17-18H2,1-2H3;1-2H3
InChIKeyPFVFPCOQQNRRHM-UHFFFAOYSA-N
MW602.73 g/mol
LogP4.86
Rot. Bonds3

About ethane;(19-ethyl-19-hydroxy-8-methyl-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

ethane;(19-ethyl-19-hydroxy-8-methyl-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 (PubChem CID 144886892) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is ethane;(19-ethyl-19-hydroxy-8-methyl-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.

Molecular Properties

Compound Nameethane;(19-ethyl-19-hydroxy-8-methyl-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
PubChem CID144886892
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Nameethane;(19-ethyl-19-hydroxy-8-methyl-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
SMILESCC.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C)c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1
InChIInChI=1S/C32H36N4O6.C2H6/c1-3-32(40)24-16-26-28-20(17-36(26)29(37)23(24)18-41-30(32)38)15-22-19(2)27(8-7-25(22)33-28)42-31(39)35-13-9-21(10-14-35)34-11-5-4-6-12-34;1-2/h7-8,15-16,21,40H,3-6,9-14,17-18H2,1-2H3;1-2H3
InChIKeyPFVFPCOQQNRRHM-UHFFFAOYSA-N
XLogP4.86
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;(19-ethyl-19-hydroxy-8-methyl-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 with MolForge

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Related Compounds

[(19S)-8-butyl-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 24873426
[(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)-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
[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
[(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
N-[(19S)-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(11),3,5,7,9,15(20)-heptaen-7-yl]-4-piperidin-1-ylcyclohexane-1-carboxamide
CID 157036724
[(19S)-8-(aminomethyl)-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] acetate
CID 67767373
[(19S)-19-ethyl-19-hydroxy-8-methyl-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-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 89382711
[(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
[(19S)-8-[(dimethylamino)methyl]-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] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 175796001
[(19S)-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 15594197
[(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

Frequently Asked Questions

What is the IUPAC name of ethane;(19-ethyl-19-hydroxy-8-methyl-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?
The IUPAC name of ethane;(19-ethyl-19-hydroxy-8-methyl-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 144886892) is ethane;(19-ethyl-19-hydroxy-8-methyl-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.
What is the SMILES notation for ethane;(19-ethyl-19-hydroxy-8-methyl-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?
The canonical SMILES for ethane;(19-ethyl-19-hydroxy-8-methyl-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 is CC.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C)c(OC(=O)N4CCC(N5CCCCC5)CC4)ccc3nc2-1.
What is the InChIKey of ethane;(19-ethyl-19-hydroxy-8-methyl-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?
The InChIKey is PFVFPCOQQNRRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6.C2H6/c1-3-32(40)24-16-26-28-20(17-36(26)29(37)23(24)18-41-30(32)38)15-22-19(2)27(8-7-25(22)33-28)42-31(39)35-13-9-21(10-14-35)34-11-5-4-6-12-34;1-2/h7-8,15-16,21,40H,3-6,9-14,17-18H2,1-2H3;1-2H3.
What are the key properties of ethane;(19-ethyl-19-hydroxy-8-methyl-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?
ethane;(19-ethyl-19-hydroxy-8-methyl-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 has a molecular weight of 602.73 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(19-ethyl-19-hydroxy-8-methyl-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 is sourced from PubChem (CID 144886892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).