1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

C17H23N3O2 — CID 129429117

IUPAC1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)nc1
InChIInChI=1S/C17H23N3O2/c1-11-4-5-13(18-10-11)19-16(21)20-14-12-6-9-22-15(12)17(14)7-2-3-8-17/h4-5,10,12,14-15H,2-3,6-9H2,1H3,(H2,18,19,20,21)/t12-,14-,15-/m1/s1
InChIKeyNEZVICPPYCFKMT-BPLDGKMQSA-N
MW301.39 g/mol
LogP2.86
Rot. Bonds2

About 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 129429117) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
PubChem CID129429117
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)nc1
InChIInChI=1S/C17H23N3O2/c1-11-4-5-13(18-10-11)19-16(21)20-14-12-6-9-22-15(12)17(14)7-2-3-8-17/h4-5,10,12,14-15H,2-3,6-9H2,1H3,(H2,18,19,20,21)/t12-,14-,15-/m1/s1
InChIKeyNEZVICPPYCFKMT-BPLDGKMQSA-N
XLogP2.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124740660
1-(2-methylpyrazol-3-yl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124740069
1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 99610384
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124739932
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
6-(dimethylamino)-N-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]pyridazine-3-carboxamide
CID 124858762
6-(dimethylamino)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]pyridazine-3-carboxamide
CID 124858763
6-(dimethylamino)-N-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]pyridazine-3-carboxamide
CID 99598567
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 127990160
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 71909925
2-methyl-N-(5-methyl-2-pyridinyl)oxane-3-carboxamide
CID 128999567

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 129429117) is 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is Cc1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The InChIKey is NEZVICPPYCFKMT-BPLDGKMQSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-4-5-13(18-10-11)19-16(21)20-14-12-6-9-22-15(12)17(14)7-2-3-8-17/h4-5,10,12,14-15H,2-3,6-9H2,1H3,(H2,18,19,20,21)/t12-,14-,15-/m1/s1.
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea has a molecular weight of 301.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 129429117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).