azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate

C28H31N7O2 — CID 167366888

IUPACazetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate
SMILESCc1cccc(-c2[nH]cnc2-c2ccc3ncc(N4CCNC(CC(=O)OCC5CNC5)C4)cc3c2)n1
InChIInChI=1S/C28H31N7O2/c1-18-3-2-4-25(34-18)28-27(32-17-33-28)20-5-6-24-21(9-20)10-23(14-31-24)35-8-7-30-22(15-35)11-26(36)37-16-19-12-29-13-19/h2-6,9-10,14,17,19,22,29-30H,7-8,11-13,15-16H2,1H3,(H,32,33)
InChIKeyHGZPRMTZSQQRPO-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.93
Rot. Bonds7

About azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate

azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate (PubChem CID 167366888) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameazetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate
PubChem CID167366888
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Nameazetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate
SMILESCc1cccc(-c2[nH]cnc2-c2ccc3ncc(N4CCNC(CC(=O)OCC5CNC5)C4)cc3c2)n1
InChIInChI=1S/C28H31N7O2/c1-18-3-2-4-25(34-18)28-27(32-17-33-28)20-5-6-24-21(9-20)10-23(14-31-24)35-8-7-30-22(15-35)11-26(36)37-16-19-12-29-13-19/h2-6,9-10,14,17,19,22,29-30H,7-8,11-13,15-16H2,1H3,(H,32,33)
InChIKeyHGZPRMTZSQQRPO-UHFFFAOYSA-N
XLogP2.93
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate?
The IUPAC name of azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate (CID 167366888) is azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate.
What is the SMILES notation for azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate?
The canonical SMILES for azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate is Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(N4CCNC(CC(=O)OCC5CNC5)C4)cc3c2)n1.
What is the InChIKey of azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate?
The InChIKey is HGZPRMTZSQQRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18-3-2-4-25(34-18)28-27(32-17-33-28)20-5-6-24-21(9-20)10-23(14-31-24)35-8-7-30-22(15-35)11-26(36)37-16-19-12-29-13-19/h2-6,9-10,14,17,19,22,29-30H,7-8,11-13,15-16H2,1H3,(H,32,33).
What are the key properties of azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate?
azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate has a molecular weight of 497.60 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate is sourced from PubChem (CID 167366888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).