1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea

C19H29N5O — CID 166272299

IUPAC1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
SMILESC=C1C(NC(=O)NC2CCc3nnc(CC)n3C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H29N5O/c1-5-16-22-23-17-7-6-13(10-24(16)17)20-18(25)21-15-9-12-8-14(11(15)2)19(12,3)4/h12-15H,2,5-10H2,1,3-4H3,(H2,20,21,25)/t12-,13?,14+,15?/m1/s1
InChIKeyULNWPLUJMBFKEO-JLVJUDLZSA-N
MW343.48 g/mol
LogP2.45
Rot. Bonds3

About 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea (PubChem CID 166272299) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
PubChem CID166272299
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
SMILESC=C1C(NC(=O)NC2CCc3nnc(CC)n3C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H29N5O/c1-5-16-22-23-17-7-6-13(10-24(16)17)20-18(25)21-15-9-12-8-14(11(15)2)19(12,3)4/h12-15H,2,5-10H2,1,3-4H3,(H2,20,21,25)/t12-,13?,14+,15?/m1/s1
InChIKeyULNWPLUJMBFKEO-JLVJUDLZSA-N
XLogP2.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea (CID 166272299) is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea.
What is the SMILES notation for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The canonical SMILES for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea is C=C1C(NC(=O)NC2CCc3nnc(CC)n3C2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The InChIKey is ULNWPLUJMBFKEO-JLVJUDLZSA-N. The full InChI is InChI=1S/C19H29N5O/c1-5-16-22-23-17-7-6-13(10-24(16)17)20-18(25)21-15-9-12-8-14(11(15)2)19(12,3)4/h12-15H,2,5-10H2,1,3-4H3,(H2,20,21,25)/t12-,13?,14+,15?/m1/s1.
What are the key properties of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea has a molecular weight of 343.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea is sourced from PubChem (CID 166272299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).