10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane

C27H33N3O4 — CID 177177530

IUPAC10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane
SMILESCC.CCC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3OC
InChIInChI=1S/C25H27N3O4.C2H6/c1-4-14(2)26-10-9-15-16-7-5-6-8-20(16)27-22-18(15)12-28-21(22)11-17-19(24(28)29)13-32-25(30)23(17)31-3;1-2/h5-8,11,14,23,26H,4,9-10,12-13H2,1-3H3;1-2H3
InChIKeyVSPCQQHNYZKHDU-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.13
Rot. Bonds6

About 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane

10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane (PubChem CID 177177530) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane.

Molecular Properties

Compound Name10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane
PubChem CID177177530
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane
SMILESCC.CCC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3OC
InChIInChI=1S/C25H27N3O4.C2H6/c1-4-14(2)26-10-9-15-16-7-5-6-8-20(16)27-22-18(15)12-28-21(22)11-17-19(24(28)29)13-32-25(30)23(17)31-3;1-2/h5-8,11,14,23,26H,4,9-10,12-13H2,1-3H3;1-2H3
InChIKeyVSPCQQHNYZKHDU-UHFFFAOYSA-N
XLogP4.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane with MolForge

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Related Compounds

[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate
CID 170183904
ethane;10-[2-[ethyl(dimethyl)-λ4-sulfanyl]ethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane
CID 143793830
N-[2-[(19S)-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036415
(10-ethyl-7-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-19-yl) 2-aminopropanoate
CID 145053503
(19R)-10,19-diethyl-7-propan-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)-heptaene-14,18-dione
CID 145214323
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155444695
(10-ethyl-7-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-19-yl) pentanoate
CID 130421270
2-(ethylaminomethoxy)-N-[(6-fluoro-19-methoxy-7-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-10-yl)methyl]acetamide
CID 170724292
(19S)-10-[2-(butylamino)ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 176837858
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408325
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 174243696

Frequently Asked Questions

What is the IUPAC name of 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane?
The IUPAC name of 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane (CID 177177530) is 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane.
What is the SMILES notation for 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane?
The canonical SMILES for 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane is CC.CCC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3OC.
What is the InChIKey of 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane?
The InChIKey is VSPCQQHNYZKHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4.C2H6/c1-4-14(2)26-10-9-15-16-7-5-6-8-20(16)27-22-18(15)12-28-21(22)11-17-19(24(28)29)13-32-25(30)23(17)31-3;1-2/h5-8,11,14,23,26H,4,9-10,12-13H2,1-3H3;1-2H3.
What are the key properties of 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane?
10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane has a molecular weight of 463.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane is sourced from PubChem (CID 177177530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).