methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine

C44H62N8O6 — CID 159435780

IUPACmethane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine
SMILESC.CCCCCc1ccc2c(n1)NCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCCCC3)cn1.COc1ncc(C=O)cn1
InChIInChI=1S/C23H30N4O4.C14H22N2.C6H6N2O2.CH4/c1-31-23-25-14-18(15-26-23)17(13-21(29)30)12-20(28)8-3-2-7-19-10-9-16-6-4-5-11-24-22(16)27-19;1-2-3-4-8-13-10-9-12-7-5-6-11-15-14(12)16-13;1-10-6-7-2-5(4-9)3-8-6;/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,24,27)(H,29,30);9-10H,2-8,11H2,1H3,(H,15,16);2-4H,1H3;1H4
InChIKeyLROGVWMJNPGYKA-UHFFFAOYSA-N
MW799.03 g/mol
LogP8.06
Rot. Bonds17

About methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine

methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine (PubChem CID 159435780) has the molecular formula C44H62N8O6 and a molecular weight of 799.03 g/mol. Its IUPAC name is methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Namemethane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine
PubChem CID159435780
Molecular FormulaC44H62N8O6
Molecular Weight799.03 g/mol
Exact Mass798.48
IUPAC Namemethane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine
SMILESC.CCCCCc1ccc2c(n1)NCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCCCC3)cn1.COc1ncc(C=O)cn1
InChIInChI=1S/C23H30N4O4.C14H22N2.C6H6N2O2.CH4/c1-31-23-25-14-18(15-26-23)17(13-21(29)30)12-20(28)8-3-2-7-19-10-9-16-6-4-5-11-24-22(16)27-19;1-2-3-4-8-13-10-9-12-7-5-6-11-15-14(12)16-13;1-10-6-7-2-5(4-9)3-8-6;/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,24,27)(H,29,30);9-10H,2-8,11H2,1H3,(H,15,16);2-4H,1H3;1H4
InChIKeyLROGVWMJNPGYKA-UHFFFAOYSA-N
XLogP8.06
TPSA191.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine?
The IUPAC name of methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine (CID 159435780) is methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine.
What is the SMILES notation for methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine?
The canonical SMILES for methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine is C.CCCCCc1ccc2c(n1)NCCCC2.COc1ncc(C(CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCCCC3)cn1.COc1ncc(C=O)cn1.
What is the InChIKey of methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine?
The InChIKey is LROGVWMJNPGYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C14H22N2.C6H6N2O2.CH4/c1-31-23-25-14-18(15-26-23)17(13-21(29)30)12-20(28)8-3-2-7-19-10-9-16-6-4-5-11-24-22(16)27-19;1-2-3-4-8-13-10-9-12-7-5-6-11-15-14(12)16-13;1-10-6-7-2-5(4-9)3-8-6;/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,24,27)(H,29,30);9-10H,2-8,11H2,1H3,(H,15,16);2-4H,1H3;1H4.
What are the key properties of methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine?
methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine has a molecular weight of 799.03 g/mol, XLogP of 8.06, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methoxypyrimidine-5-carbaldehyde;3-(2-methoxypyrimidin-5-yl)-5-oxo-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid;2-pentyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine is sourced from PubChem (CID 159435780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).