methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C26H42N4O3 — CID 150655730

IUPACmethyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H42N4O3/c1-19-11-9-12-20(2)30(19)26(32)29-23(25(31)33-3)15-8-6-4-5-7-14-22-17-16-21-13-10-18-27-24(21)28-22/h16-17,19-20,23H,4-15,18H2,1-3H3,(H,27,28)(H,29,32)/t19-,20+,23-/m0/s1
InChIKeyJCUULMFGPQZUMJ-MZKRTTBSSA-N
MW458.65 g/mol
LogP4.84
Rot. Bonds10

About methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 150655730) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
PubChem CID150655730
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Namemethyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H42N4O3/c1-19-11-9-12-20(2)30(19)26(32)29-23(25(31)33-3)15-8-6-4-5-7-14-22-17-16-21-13-10-18-27-24(21)28-22/h16-17,19-20,23H,4-15,18H2,1-3H3,(H,27,28)(H,29,32)/t19-,20+,23-/m0/s1
InChIKeyJCUULMFGPQZUMJ-MZKRTTBSSA-N
XLogP4.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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 (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 151650152
methyl (2S)-2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150127273
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
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
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
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
3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
CID 172704218
2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483582
(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483547
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The IUPAC name of 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) is methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is COC(=O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The InChIKey is JCUULMFGPQZUMJ-MZKRTTBSSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-19-11-9-12-20(2)30(19)26(32)29-23(25(31)33-3)15-8-6-4-5-7-14-22-17-16-21-13-10-18-27-24(21)28-22/h16-17,19-20,23H,4-15,18H2,1-3H3,(H,27,28)(H,29,32)/t19-,20+,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 458.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 150655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).