2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine

C101H161N13O12 — CID 167538335

IUPAC2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine
SMILESC1CCCC1.CC.CC.CC.CC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.c1ccccc1.c1ccncc1
InChIInChI=1S/3C20H31N3O3.C19H29N3O3.C6H6.C5H5N.C5H10.3C2H6/c3*1-2-18(24)23-17(20(25)26)11-7-5-3-4-6-10-16-13-12-15-9-8-14-21-19(15)22-16;1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16;2*1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2/h3*12-13,17H,2-11,14H2,1H3,(H,21,22)(H,23,24)(H,25,26);11-12,17H,2-10,13H2,1H3,(H,20,22)(H,21,23)(H,24,25);1-6H;1-5H;1-5H2;3*1-2H3
InChIKeyAVORVMXXDXEREB-UHFFFAOYSA-N
MW1749.48 g/mol
LogP20.62
Rot. Bonds43

About 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine

2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine (PubChem CID 167538335) has the molecular formula C101H161N13O12 and a molecular weight of 1749.48 g/mol. Its IUPAC name is 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine.

Molecular Properties

Compound Name2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine
PubChem CID167538335
Molecular FormulaC101H161N13O12
Molecular Weight1749.48 g/mol
Exact Mass1748.24
IUPAC Name2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine
SMILESC1CCCC1.CC.CC.CC.CC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.c1ccccc1.c1ccncc1
InChIInChI=1S/3C20H31N3O3.C19H29N3O3.C6H6.C5H5N.C5H10.3C2H6/c3*1-2-18(24)23-17(20(25)26)11-7-5-3-4-6-10-16-13-12-15-9-8-14-21-19(15)22-16;1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16;2*1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2/h3*12-13,17H,2-11,14H2,1H3,(H,21,22)(H,23,24)(H,25,26);11-12,17H,2-10,13H2,1H3,(H,20,22)(H,21,23)(H,24,25);1-6H;1-5H;1-5H2;3*1-2H3
InChIKeyAVORVMXXDXEREB-UHFFFAOYSA-N
XLogP20.62
TPSA378.17 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001749.48
LogP ≤ 520.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine with MolForge

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Related Compounds

3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
4-(1,2,3,4-Tetrahydro-1,8-naphthyridin-7-yl)butanoyl-glycyl-3(S)-quinolin-3-yl-beta-alanine
CID 44461391
(3S)-3-[[2-[6-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44296604
(3R)-3-quinolin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 44395933
(3S)-3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 44396023
3-Pyridin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-butyrylamino)-acetylamino]-propionic acid
CID 9979842
(S)-3-Quinolin-3-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 10320601
(S)-2-(3-Benzyl-ureido)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 21967988
(S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-piperidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 10412184
(3S)-3-[[2-[2-oxo-6-propyl-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)-1-pyridinyl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44296642
(3S)-3-pyridin-3-yl-3-[[2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]phenyl]acetyl]amino]propanoic acid
CID 44296903
(S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-imidazolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 44330009

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine?
The IUPAC name of 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine (CID 167538335) is 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine.
What is the SMILES notation for 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine?
The canonical SMILES for 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine is C1CCCC1.CC.CC.CC.CC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.CCC(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.c1ccccc1.c1ccncc1.
What is the InChIKey of 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine?
The InChIKey is AVORVMXXDXEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H31N3O3.C19H29N3O3.C6H6.C5H5N.C5H10.3C2H6/c3*1-2-18(24)23-17(20(25)26)11-7-5-3-4-6-10-16-13-12-15-9-8-14-21-19(15)22-16;1-14(23)21-17(19(24)25)10-6-4-2-3-5-9-16-12-11-15-8-7-13-20-18(15)22-16;2*1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2/h3*12-13,17H,2-11,14H2,1H3,(H,21,22)(H,23,24)(H,25,26);11-12,17H,2-10,13H2,1H3,(H,20,22)(H,21,23)(H,24,25);1-6H;1-5H;1-5H2;3*1-2H3.
What are the key properties of 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine?
2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine has a molecular weight of 1749.48 g/mol, XLogP of 20.62, 43 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;benzene;cyclopentane;ethane;tris(2-(propanoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid);pyridine is sourced from PubChem (CID 167538335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).