methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate

C27H39N3O4 — CID 174335141

IUPACmethyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate
SMILESCOC(=O)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C27H39N3O4/c1-27(2,21-11-5-4-6-12-21)26(32)30-23(25(31)33-3)16-19-34-18-8-7-13-22-15-14-20-10-9-17-28-24(20)29-22/h5,11-12,14-15,23H,4,6-10,13,16-19H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyDHVMSDPPNNMSIN-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.13
Rot. Bonds12

About methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate

methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate (PubChem CID 174335141) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate
PubChem CID174335141
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Namemethyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate
SMILESCOC(=O)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C27H39N3O4/c1-27(2,21-11-5-4-6-12-21)26(32)30-23(25(31)33-3)16-19-34-18-8-7-13-22-15-14-20-10-9-17-28-24(20)29-22/h5,11-12,14-15,23H,4,6-10,13,16-19H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyDHVMSDPPNNMSIN-UHFFFAOYSA-N
XLogP4.13
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate with MolForge

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Related Compounds

N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832890
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473676
2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832947
methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150655730
2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462629
2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833094
3-amino-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-2-ol
CID 171832938
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833006
2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 174336730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate?
The IUPAC name of methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate (CID 174335141) is methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate.
What is the SMILES notation for methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate?
The canonical SMILES for methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate is COC(=O)C(CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)C(C)(C)C1=CCCC=C1.
What is the InChIKey of methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate?
The InChIKey is DHVMSDPPNNMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-27(2,21-11-5-4-6-12-21)26(32)30-23(25(31)33-3)16-19-34-18-8-7-13-22-15-14-20-10-9-17-28-24(20)29-22/h5,11-12,14-15,23H,4,6-10,13,16-19H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate?
methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate has a molecular weight of 469.63 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclohexa-1,5-dien-1-yl-2-methylpropanoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoate is sourced from PubChem (CID 174335141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).