ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid

C47H62N6O8 — CID 157308929

IUPACethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid
SMILESCCOC(=O)CCCCc1ccc2c(n1)CCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)CCCCC3)cn1.COc1ncc(C=O)cn1
InChIInChI=1S/C24H31N3O4.C17H25NO2.C6H6N2O2/c1-31-24-25-15-19(16-26-24)18(14-23(29)30)13-21(28)9-6-5-8-20-12-11-17-7-3-2-4-10-22(17)27-20;1-2-20-17(19)11-7-6-9-15-13-12-14-8-4-3-5-10-16(14)18-15;1-10-6-7-2-5(4-9)3-8-6/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,29,30);12-13H,2-11H2,1H3;2-4H,1H3
InChIKeyBCUUWRHAARLTMJ-UHFFFAOYSA-N
MW839.05 g/mol
LogP8.00
Rot. Bonds19

About ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid

ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid (PubChem CID 157308929) has the molecular formula C47H62N6O8 and a molecular weight of 839.05 g/mol. Its IUPAC name is ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Nameethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid
PubChem CID157308929
Molecular FormulaC47H62N6O8
Molecular Weight839.05 g/mol
Exact Mass838.46
IUPAC Nameethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid
SMILESCCOC(=O)CCCCc1ccc2c(n1)CCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)CCCCC3)cn1.COc1ncc(C=O)cn1
InChIInChI=1S/C24H31N3O4.C17H25NO2.C6H6N2O2/c1-31-24-25-15-19(16-26-24)18(14-23(29)30)13-21(28)9-6-5-8-20-12-11-17-7-3-2-4-10-22(17)27-20;1-2-20-17(19)11-7-6-9-15-13-12-14-8-4-3-5-10-16(14)18-15;1-10-6-7-2-5(4-9)3-8-6/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,29,30);12-13H,2-11H2,1H3;2-4H,1H3
InChIKeyBCUUWRHAARLTMJ-UHFFFAOYSA-N
XLogP8.00
TPSA193.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid?
The IUPAC name of ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid (CID 157308929) is ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid.
What is the SMILES notation for ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid?
The canonical SMILES for ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid is CCOC(=O)CCCCc1ccc2c(n1)CCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)CCCCC3)cn1.COc1ncc(C=O)cn1.
What is the InChIKey of ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid?
The InChIKey is BCUUWRHAARLTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C17H25NO2.C6H6N2O2/c1-31-24-25-15-19(16-26-24)18(14-23(29)30)13-21(28)9-6-5-8-20-12-11-17-7-3-2-4-10-22(17)27-20;1-2-20-17(19)11-7-6-9-15-13-12-14-8-4-3-5-10-16(14)18-15;1-10-6-7-2-5(4-9)3-8-6/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,29,30);12-13H,2-11H2,1H3;2-4H,1H3.
What are the key properties of ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid?
ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid has a molecular weight of 839.05 g/mol, XLogP of 8.00, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)pentanoate;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)nonanoic acid is sourced from PubChem (CID 157308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).