5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate

C27H37N5O3 — CID 40776954

IUPAC5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate
SMILESCCC(CC)c1cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])nc(-c2ccncc2)n1
InChIInChI=1S/C27H37N5O3/c1-3-18(4-2)23-15-24(31-27(30-23)19-8-11-28-12-9-19)22-17-32-13-10-20(22)14-21(32)16-29-25(33)6-5-7-26(34)35/h8-9,11-12,15,18,20-22H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1
InChIKeyAJRQXTBSNNDRSY-BDTNDASRSA-N
MW479.63 g/mol
LogP1.24
Rot. Bonds11

About 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate

5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate (PubChem CID 40776954) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate.

Molecular Properties

Compound Name5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate
PubChem CID40776954
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate
SMILESCCC(CC)c1cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])nc(-c2ccncc2)n1
InChIInChI=1S/C27H37N5O3/c1-3-18(4-2)23-15-24(31-27(30-23)19-8-11-28-12-9-19)22-17-32-13-10-20(22)14-21(32)16-29-25(33)6-5-7-26(34)35/h8-9,11-12,15,18,20-22H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1
InChIKeyAJRQXTBSNNDRSY-BDTNDASRSA-N
XLogP1.24
TPSA112.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

PharmaGSID_47333
CID 9951932
3-(2-Methylpyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 9846634
3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
(S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11292789
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44366410
(S)-3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44461075
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 58073659
2-[1-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 58073743
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671060
1-[4-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 119098914
1-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119099057

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate?
The IUPAC name of 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate (CID 40776954) is 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate.
What is the SMILES notation for 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate?
The canonical SMILES for 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate is CCC(CC)c1cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)[O-])nc(-c2ccncc2)n1.
What is the InChIKey of 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate?
The InChIKey is AJRQXTBSNNDRSY-BDTNDASRSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-3-18(4-2)23-15-24(31-27(30-23)19-8-11-28-12-9-19)22-17-32-13-10-20(22)14-21(32)16-29-25(33)6-5-7-26(34)35/h8-9,11-12,15,18,20-22H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)(H,34,35)/t20-,21+,22-/m0/s1.
What are the key properties of 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate?
5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate has a molecular weight of 479.63 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]pentanoate is sourced from PubChem (CID 40776954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).