1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea

C16H22ClN3O2 — CID 164637361

IUPAC1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea
SMILESCc1c(Cl)cncc1NC(=O)NC[C@H]1CCOC2(CCC2)C1
InChIInChI=1S/C16H22ClN3O2/c1-11-13(17)9-18-10-14(11)20-15(21)19-8-12-3-6-22-16(7-12)4-2-5-16/h9-10,12H,2-8H2,1H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyYGZCIQYAAXYSCS-LBPRGKRZSA-N
MW323.82 g/mol
LogP3.51
Rot. Bonds3

About 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea

1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea (PubChem CID 164637361) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea
PubChem CID164637361
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea
SMILESCc1c(Cl)cncc1NC(=O)NC[C@H]1CCOC2(CCC2)C1
InChIInChI=1S/C16H22ClN3O2/c1-11-13(17)9-18-10-14(11)20-15(21)19-8-12-3-6-22-16(7-12)4-2-5-16/h9-10,12H,2-8H2,1H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyYGZCIQYAAXYSCS-LBPRGKRZSA-N
XLogP3.51
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea (CID 164637361) is 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea is Cc1c(Cl)cncc1NC(=O)NC[C@H]1CCOC2(CCC2)C1.
What is the InChIKey of 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea?
The InChIKey is YGZCIQYAAXYSCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-11-13(17)9-18-10-14(11)20-15(21)19-8-12-3-6-22-16(7-12)4-2-5-16/h9-10,12H,2-8H2,1H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea?
1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea has a molecular weight of 323.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-3-pyridinyl)-3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]methyl]urea is sourced from PubChem (CID 164637361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).