ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane

C27H42N4O2 — CID 142124953

IUPACethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane
SMILESCC.CCC.Cc1ncccn1.O=C(O)CCCCCCCCc1ccc2cccnc2n1
InChIInChI=1S/C17H22N2O2.C5H6N2.C3H8.C2H6/c20-16(21)10-6-4-2-1-3-5-9-15-12-11-14-8-7-13-18-17(14)19-15;1-5-6-3-2-4-7-5;1-3-2;1-2/h7-8,11-13H,1-6,9-10H2,(H,20,21);2-4H,1H3;3H2,1-2H3;1-2H3
InChIKeyTUHCRMOGJAJRGS-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.22
Rot. Bonds9

About ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane

ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane (PubChem CID 142124953) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane.

Molecular Properties

Compound Nameethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane
PubChem CID142124953
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC Nameethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane
SMILESCC.CCC.Cc1ncccn1.O=C(O)CCCCCCCCc1ccc2cccnc2n1
InChIInChI=1S/C17H22N2O2.C5H6N2.C3H8.C2H6/c20-16(21)10-6-4-2-1-3-5-9-15-12-11-14-8-7-13-18-17(14)19-15;1-5-6-3-2-4-7-5;1-3-2;1-2/h7-8,11-13H,1-6,9-10H2,(H,20,21);2-4H,1H3;3H2,1-2H3;1-2H3
InChIKeyTUHCRMOGJAJRGS-UHFFFAOYSA-N
XLogP7.22
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-(1,8-naphthyridin-2-yl)pentanoic acid
CID 162436158
4-(1,8-naphthyridin-2-yl)butanoic acid
CID 25419194
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
2-pentyl-1,8-naphthyridine
CID 11481079
2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 142124946
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949
nonanoic acid;quinoline
CID 173189008
ethyl 1-[3-(1,8-naphthyridin-2-yl)propyl]pyrrole-2-carboxylate
CID 175788688
N-[6-[2-(1,8-naphthyridin-2-yl)ethyl]-2-pyridinyl]acetamide
CID 91134508
9-[5-methyl-6-(methylamino)-2-pyridinyl]nonanoic acid
CID 142077547
2-(1,8-naphthyridin-2-yl)acetamide
CID 66510813
2-aminopyridine-3-carbaldehyde;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate
CID 158633451

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane?
The IUPAC name of ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane (CID 142124953) is ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane.
What is the SMILES notation for ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane?
The canonical SMILES for ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane is CC.CCC.Cc1ncccn1.O=C(O)CCCCCCCCc1ccc2cccnc2n1.
What is the InChIKey of ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane?
The InChIKey is TUHCRMOGJAJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C5H6N2.C3H8.C2H6/c20-16(21)10-6-4-2-1-3-5-9-15-12-11-14-8-7-13-18-17(14)19-15;1-5-6-3-2-4-7-5;1-3-2;1-2/h7-8,11-13H,1-6,9-10H2,(H,20,21);2-4H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane?
ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane has a molecular weight of 454.66 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane is sourced from PubChem (CID 142124953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).