2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine

C83H114N16O4 — CID 158740414

IUPAC2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C22H30N4O2.C22H32N4.C20H26N4O.C13H20N2.C6H6N2O/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;1-3-18(20-15-24-17(2)25-16-20)9-6-4-5-7-11-21-13-12-19-10-8-14-23-22(19)26-21;1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-2-3-4-7-12-9-8-11-6-5-10-14-13(11)15-12;1-5-7-2-6(4-9)3-8-5/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);12-13,15-16,18H,3-11,14H2,1-2H3,(H,23,26);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);8-9H,2-7,10H2,1H3,(H,14,15);2-4H,1H3/b;;11-8+;;
InChIKeyIMFMGSNUBWFUPR-NVGJYZOFSA-N
MW1399.93 g/mol
LogP16.61
Rot. Bonds31

About 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine

2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 158740414) has the molecular formula C83H114N16O4 and a molecular weight of 1399.93 g/mol. Its IUPAC name is 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

Compound Name2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine
PubChem CID158740414
Molecular FormulaC83H114N16O4
Molecular Weight1399.93 g/mol
Exact Mass1398.92
IUPAC Name2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C22H30N4O2.C22H32N4.C20H26N4O.C13H20N2.C6H6N2O/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;1-3-18(20-15-24-17(2)25-16-20)9-6-4-5-7-11-21-13-12-19-10-8-14-23-22(19)26-21;1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-2-3-4-7-12-9-8-11-6-5-10-14-13(11)15-12;1-5-7-2-6(4-9)3-8-5/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);12-13,15-16,18H,3-11,14H2,1-2H3,(H,23,26);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);8-9H,2-7,10H2,1H3,(H,14,15);2-4H,1H3/b;;11-8+;;
InChIKeyIMFMGSNUBWFUPR-NVGJYZOFSA-N
XLogP16.61
TPSA277.40 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.93
LogP ≤ 516.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine?
The IUPAC name of 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 158740414) is 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine.
What is the SMILES notation for 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine?
The canonical SMILES for 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine is CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1.
What is the InChIKey of 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine?
The InChIKey is IMFMGSNUBWFUPR-NVGJYZOFSA-N. The full InChI is InChI=1S/C22H30N4O2.C22H32N4.C20H26N4O.C13H20N2.C6H6N2O/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;1-3-18(20-15-24-17(2)25-16-20)9-6-4-5-7-11-21-13-12-19-10-8-14-23-22(19)26-21;1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-2-3-4-7-12-9-8-11-6-5-10-14-13(11)15-12;1-5-7-2-6(4-9)3-8-5/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);12-13,15-16,18H,3-11,14H2,1-2H3,(H,23,26);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);8-9H,2-7,10H2,1H3,(H,14,15);2-4H,1H3/b;;11-8+;;.
What are the key properties of 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine?
2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 1399.93 g/mol, XLogP of 16.61, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyrimidine-5-carbaldehyde;7-[7-(2-methylpyrimidin-5-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-pentyl-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 158740414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).