1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

C18H27N3O2 — CID 98285519

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCOc1ncccc1CNC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H27N3O2/c1-17(2)13-7-8-18(17,3)14(10-13)21-16(22)20-11-12-6-5-9-19-15(12)23-4/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H2,20,21,22)/t13-,14-,18-/m1/s1
InChIKeyXWBTWTRUFGCJIJ-HBUWYVDXSA-N
MW317.43 g/mol
LogP3.10
Rot. Bonds4

About 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 98285519) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID98285519
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESCOc1ncccc1CNC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H27N3O2/c1-17(2)13-7-8-18(17,3)14(10-13)21-16(22)20-11-12-6-5-9-19-15(12)23-4/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H2,20,21,22)/t13-,14-,18-/m1/s1
InChIKeyXWBTWTRUFGCJIJ-HBUWYVDXSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98311818
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
2-(3-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 62499999
1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
CID 47164188
1-acetyl-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38533454
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 51077202
1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 124858894
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 64824935
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
(1R,2R,4R)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine;dihydrochloride
CID 118989555
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (CID 98285519) is 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is COc1ncccc1CNC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is XWBTWTRUFGCJIJ-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2)13-7-8-18(17,3)14(10-13)21-16(22)20-11-12-6-5-9-19-15(12)23-4/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H2,20,21,22)/t13-,14-,18-/m1/s1.
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 317.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 98285519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).