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

C33H33N9O5 — CID 146338161

IUPACmethyl 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
SMILESCOC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C33H33N9O5/c1-46-33(45)38-15-11-23(12-16-38)39-17-10-21-18-22(6-7-25(21)39)35-32-34-19-24-29(37-32)42-27-9-8-26-30(36-27)40(28(43)20-47-26)13-4-2-3-5-14-41(42)31(24)44/h3,5-10,17-19,23H,2,4,11-16,20H2,1H3,(H,34,35,37)/b5-3-
InChIKeyRLJZCQSHNBFGCJ-HYXAFXHYSA-N
MW635.69 g/mol
LogP4.15
Rot. Bonds3

About 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

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 (PubChem CID 146338161) has the molecular formula C33H33N9O5 and a molecular weight of 635.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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 CID146338161
Molecular FormulaC33H33N9O5
Molecular Weight635.69 g/mol
Exact Mass635.26
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C33H33N9O5/c1-46-33(45)38-15-11-23(12-16-38)39-17-10-21-18-22(6-7-25(21)39)35-32-34-19-24-29(37-32)42-27-9-8-26-30(36-27)40(28(43)20-47-26)13-4-2-3-5-14-41(42)31(24)44/h3,5-10,17-19,23H,2,4,11-16,20H2,1H3,(H,34,35,37)/b5-3-
InChIKeyRLJZCQSHNBFGCJ-HYXAFXHYSA-N
XLogP4.15
TPSA141.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1.
What is the InChIKey of 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?
The InChIKey is RLJZCQSHNBFGCJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C33H33N9O5/c1-46-33(45)38-15-11-23(12-16-38)39-17-10-21-18-22(6-7-25(21)39)35-32-34-19-24-29(37-32)42-27-9-8-26-30(36-27)40(28(43)20-47-26)13-4-2-3-5-14-41(42)31(24)44/h3,5-10,17-19,23H,2,4,11-16,20H2,1H3,(H,34,35,37)/b5-3-.
What are the key properties of 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?
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 has a molecular weight of 635.69 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146338161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).