ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate

C31H31N3O7 — CID 98182793

IUPACethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C31H31N3O7/c1-5-40-31(36)17-9-8-12-34(16-17)22-15-21(32-18-13-23(37-2)30(39-4)24(14-18)38-3)25-26-27(22)33-41-29(26)20-11-7-6-10-19(20)28(25)35/h6-7,10-11,13-15,17,32H,5,8-9,12,16H2,1-4H3/t17-/m0/s1
InChIKeyXTIAHCSDZSJEDG-KRWDZBQOSA-N
MW557.60 g/mol
LogP5.59
Rot. Bonds8

About ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate

ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate (PubChem CID 98182793) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
PubChem CID98182793
Molecular FormulaC31H31N3O7
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Nameethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C31H31N3O7/c1-5-40-31(36)17-9-8-12-34(16-17)22-15-21(32-18-13-23(37-2)30(39-4)24(14-18)38-3)25-26-27(22)33-41-29(26)20-11-7-6-10-19(20)28(25)35/h6-7,10-11,13-15,17,32H,5,8-9,12,16H2,1-4H3/t17-/m0/s1
InChIKeyXTIAHCSDZSJEDG-KRWDZBQOSA-N
XLogP5.59
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate (CID 98182793) is ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The InChIKey is XTIAHCSDZSJEDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H31N3O7/c1-5-40-31(36)17-9-8-12-34(16-17)22-15-21(32-18-13-23(37-2)30(39-4)24(14-18)38-3)25-26-27(22)33-41-29(26)20-11-7-6-10-19(20)28(25)35/h6-7,10-11,13-15,17,32H,5,8-9,12,16H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).