tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate

C36H39N9O5 — CID 163407912

IUPACtert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C36H39N9O5/c1-36(2,3)50-35(48)41-17-13-25(14-18-41)42-19-12-23-20-24(8-9-27(23)42)38-34-37-21-26-31(40-34)45-29-11-10-28-32(39-29)43(30(46)22-49-28)15-6-4-5-7-16-44(45)33(26)47/h5,7-12,19-21,25H,4,6,13-18,22H2,1-3H3,(H,37,38,40)/b7-5-
InChIKeyHTERJHNILGYBON-ALCCZGGFSA-N
MW677.77 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate (PubChem CID 163407912) has the molecular formula C36H39N9O5 and a molecular weight of 677.77 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate
PubChem CID163407912
Molecular FormulaC36H39N9O5
Molecular Weight677.77 g/mol
Exact Mass677.31
IUPAC Nametert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C36H39N9O5/c1-36(2,3)50-35(48)41-17-13-25(14-18-41)42-19-12-23-20-24(8-9-27(23)42)38-34-37-21-26-31(40-34)45-29-11-10-28-32(39-29)43(30(46)22-49-28)15-6-4-5-7-16-44(45)33(26)47/h5,7-12,19-21,25H,4,6,13-18,22H2,1-3H3,(H,37,38,40)/b7-5-
InChIKeyHTERJHNILGYBON-ALCCZGGFSA-N
XLogP5.32
TPSA141.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338159
(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338500
(12Z)-5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338136
(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338152
(12Z)-5-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338156
methyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate
CID 146338161
(12Z)-5-[[1-(1-methylpyrrolidin-3-yl)indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338163
(12Z)-5-[(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338164
(12Z)-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,16-dione
CID 146338170
(12Z)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,16-dione
CID 146338172
(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338333
(12E)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate (CID 163407912) is tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate?
The InChIKey is HTERJHNILGYBON-ALCCZGGFSA-N. The full InChI is InChI=1S/C36H39N9O5/c1-36(2,3)50-35(48)41-17-13-25(14-18-41)42-19-12-23-20-24(8-9-27(23)42)38-34-37-21-26-31(40-34)45-29-11-10-28-32(39-29)43(30(46)22-49-28)15-6-4-5-7-16-44(45)33(26)47/h5,7-12,19-21,25H,4,6,13-18,22H2,1-3H3,(H,37,38,40)/b7-5-.
What are the key properties of tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 677.77 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[(12Z)-9,18-dioxo-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-5-yl]amino]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163407912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).