methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C25H37N3O4 — CID 151650152

IUPACmethyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)C1CC2CCC1O2
InChIInChI=1S/C25H37N3O4/c1-31-25(30)21(28-24(29)20-16-19-13-14-22(20)32-19)10-6-4-2-3-5-9-18-12-11-17-8-7-15-26-23(17)27-18/h11-12,19-22H,2-10,13-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,21-,22?/m0/s1
InChIKeyQUIRBRLLUPUTKD-GMONCZTGSA-N
MW443.59 g/mol
LogP3.55
Rot. Bonds11

About methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 151650152) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
PubChem CID151650152
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Namemethyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)C1CC2CCC1O2
InChIInChI=1S/C25H37N3O4/c1-31-25(30)21(28-24(29)20-16-19-13-14-22(20)32-19)10-6-4-2-3-5-9-18-12-11-17-8-7-15-26-23(17)27-18/h11-12,19-22H,2-10,13-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,21-,22?/m0/s1
InChIKeyQUIRBRLLUPUTKD-GMONCZTGSA-N
XLogP3.55
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150127273
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150161920
ethyl (2S)-2-[[(3R)-1-(3-methoxypropanoyl)piperidine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 152591909
(2S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-[(2,2,6,6-tetramethyloxane-4-carbonyl)amino]nonanoic acid
CID 146483428
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
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-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The IUPAC name of methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 151650152) is methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.
What is the SMILES notation for methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The canonical SMILES for methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)C1CC2CCC1O2.
What is the InChIKey of methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The InChIKey is QUIRBRLLUPUTKD-GMONCZTGSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-31-25(30)21(28-24(29)20-16-19-13-14-22(20)32-19)10-6-4-2-3-5-9-18-12-11-17-8-7-15-26-23(17)27-18/h11-12,19-22H,2-10,13-16H2,1H3,(H,26,27)(H,28,29)/t19?,20?,21-,22?/m0/s1.
What are the key properties of methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 443.59 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 151650152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).