ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid

C37H60N4O2 — CID 177029210

IUPACethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCC.CCC(/N=C(\C)c1c(C)cccc1C(C(=O)O)N1CC(C)C1)C(C)C.CCCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C21H32N2O2.C14H22N2.C2H6/c1-7-18(13(2)3)22-16(6)19-15(5)9-8-10-17(19)20(21(24)25)23-11-14(4)12-23;1-2-3-4-5-8-13-10-9-12-7-6-11-15-14(12)16-13;1-2/h8-10,13-14,18,20H,7,11-12H2,1-6H3,(H,24,25);9-10H,2-8,11H2,1H3,(H,15,16);1-2H3/b22-16+;;
InChIKeyPUYHRCVZPNZEAK-LLDDCTHSSA-N
MW592.91 g/mol
LogP8.90
Rot. Bonds12

About ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid

ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid (PubChem CID 177029210) has the molecular formula C37H60N4O2 and a molecular weight of 592.91 g/mol. Its IUPAC name is ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Nameethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid
PubChem CID177029210
Molecular FormulaC37H60N4O2
Molecular Weight592.91 g/mol
Exact Mass592.47
IUPAC Nameethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCC.CCC(/N=C(\C)c1c(C)cccc1C(C(=O)O)N1CC(C)C1)C(C)C.CCCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C21H32N2O2.C14H22N2.C2H6/c1-7-18(13(2)3)22-16(6)19-15(5)9-8-10-17(19)20(21(24)25)23-11-14(4)12-23;1-2-3-4-5-8-13-10-9-12-7-6-11-15-14(12)16-13;1-2/h8-10,13-14,18,20H,7,11-12H2,1-6H3,(H,24,25);9-10H,2-8,11H2,1H3,(H,15,16);1-2H3/b22-16+;;
InChIKeyPUYHRCVZPNZEAK-LLDDCTHSSA-N
XLogP8.90
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid with MolForge

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Related Compounds

1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine
CID 177029310
ethane;2-(1-methylisoquinolin-5-yl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029421
2-[2-amino-3-(methyliminomethyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029256
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431808
2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-(1-methylindazol-7-yl)acetic acid
CID 146425780
(2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 170008659
2-(2-cyclopropyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417299
(2R)-2-(3-ethyl-3,4-dihydro-1H-isochromen-5-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433896
2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine
CID 177029171
2-(1-methylindol-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146426106
2-(2-propan-2-yl-1,3-benzoxazol-7-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146430723

Frequently Asked Questions

What is the IUPAC name of ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid?
The IUPAC name of ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid (CID 177029210) is ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid.
What is the SMILES notation for ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid is CC.CCC(/N=C(\C)c1c(C)cccc1C(C(=O)O)N1CC(C)C1)C(C)C.CCCCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid?
The InChIKey is PUYHRCVZPNZEAK-LLDDCTHSSA-N. The full InChI is InChI=1S/C21H32N2O2.C14H22N2.C2H6/c1-7-18(13(2)3)22-16(6)19-15(5)9-8-10-17(19)20(21(24)25)23-11-14(4)12-23;1-2-3-4-5-8-13-10-9-12-7-6-11-15-14(12)16-13;1-2/h8-10,13-14,18,20H,7,11-12H2,1-6H3,(H,24,25);9-10H,2-8,11H2,1H3,(H,15,16);1-2H3/b22-16+;;.
What are the key properties of ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid?
ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid has a molecular weight of 592.91 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-hexyl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-(3-methylazetidin-1-yl)-2-[3-methyl-2-[C-methyl-N-(2-methylpentan-3-yl)carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 177029210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).