tert-butyl [(19S)-10,19-diethyl-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] carbonate

C27H32N2O4 — CID 175715904

IUPACtert-butyl [(19S)-10,19-diethyl-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] carbonate
SMILESCCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC[C@H]3CC)CN1C2
InChIInChI=1S/C27H32N2O4/c1-6-16-14-31-15-17-12-29-13-22-19(7-2)21-10-18(32-26(30)33-27(3,4)5)8-9-23(21)28-25(22)24(29)11-20(16)17/h8-11,16H,6-7,12-15H2,1-5H3/t16-/m1/s1
InChIKeyJMOGCNFAQYLIPB-MRXNPFEDSA-N
MW448.56 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl [(19S)-10,19-diethyl-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] carbonate

tert-butyl [(19S)-10,19-diethyl-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] carbonate (PubChem CID 175715904) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl [(19S)-10,19-diethyl-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] carbonate.

Molecular Properties

Compound Nametert-butyl [(19S)-10,19-diethyl-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] carbonate
PubChem CID175715904
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nametert-butyl [(19S)-10,19-diethyl-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] carbonate
SMILESCCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC[C@H]3CC)CN1C2
InChIInChI=1S/C27H32N2O4/c1-6-16-14-31-15-17-12-29-13-22-19(7-2)21-10-18(32-26(30)33-27(3,4)5)8-9-23(21)28-25(22)24(29)11-20(16)17/h8-11,16H,6-7,12-15H2,1-5H3/t16-/m1/s1
InChIKeyJMOGCNFAQYLIPB-MRXNPFEDSA-N
XLogP5.63
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [(19S)-10,19-diethyl-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] carbonate with MolForge

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Related Compounds

tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-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] carbonate
CID 134482510
tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-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] carbonate
CID 88559315
[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 129137901
[(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 165001229
tert-butyl (10,19-diethyl-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) carbonate;methyl 2-(propan-2-ylamino)acetate
CID 178153383
[(19S)-10,19-diethyl-19-hydroxy-18-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] N-[2-(2-methylprop-2-enoylamino)ethyl]carbamate
CID 118478582
tert-butyl [(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] carbonate;10-ethyl-7,19,19-trihydroxy-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 167551573
tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate
CID 138526321
tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate
CID 123990099
[10-ethyl-19-[2-(methylamino)-2-oxoethyl]-14,18-dimethylidene-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] 3,3-dimethylbutanoate
CID 162730967
(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-[3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperidine-1-carboxylate
CID 89001766
tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate
CID 167533254

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(19S)-10,19-diethyl-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] carbonate?
The IUPAC name of tert-butyl [(19S)-10,19-diethyl-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] carbonate (CID 175715904) is tert-butyl [(19S)-10,19-diethyl-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] carbonate.
What is the SMILES notation for tert-butyl [(19S)-10,19-diethyl-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] carbonate?
The canonical SMILES for tert-butyl [(19S)-10,19-diethyl-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] carbonate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC[C@H]3CC)CN1C2.
What is the InChIKey of tert-butyl [(19S)-10,19-diethyl-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] carbonate?
The InChIKey is JMOGCNFAQYLIPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-6-16-14-31-15-17-12-29-13-22-19(7-2)21-10-18(32-26(30)33-27(3,4)5)8-9-23(21)28-25(22)24(29)11-20(16)17/h8-11,16H,6-7,12-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl [(19S)-10,19-diethyl-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] carbonate?
tert-butyl [(19S)-10,19-diethyl-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] carbonate has a molecular weight of 448.56 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(19S)-10,19-diethyl-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] carbonate is sourced from PubChem (CID 175715904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).