3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea

C17H29N3O2 — CID 90224198

IUPAC3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea
SMILESCCCN1C[C@@H](NC(=O)N(C)C2CC2)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C17H29N3O2/c1-3-8-20-11-13(18-17(22)19(2)14-4-5-14)9-12-10-15(21)6-7-16(12)20/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t12-,13+,16-/m1/s1
InChIKeyZRAPCABPBKRPIA-DVOMOZLQSA-N
MW307.44 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea

3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea (PubChem CID 90224198) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea.

Molecular Properties

Compound Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea
PubChem CID90224198
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea
SMILESCCCN1C[C@@H](NC(=O)N(C)C2CC2)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C17H29N3O2/c1-3-8-20-11-13(18-17(22)19(2)14-4-5-14)9-12-10-15(21)6-7-16(12)20/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t12-,13+,16-/m1/s1
InChIKeyZRAPCABPBKRPIA-DVOMOZLQSA-N
XLogP2.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea?
The IUPAC name of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea (CID 90224198) is 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea.
What is the SMILES notation for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea?
The canonical SMILES for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea is CCCN1C[C@@H](NC(=O)N(C)C2CC2)C[C@@H]2CC(=O)CC[C@H]21.
What is the InChIKey of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea?
The InChIKey is ZRAPCABPBKRPIA-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-8-20-11-13(18-17(22)19(2)14-4-5-14)9-12-10-15(21)6-7-16(12)20/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t12-,13+,16-/m1/s1.
What are the key properties of 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea?
3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea has a molecular weight of 307.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-cyclopropyl-1-methylurea is sourced from PubChem (CID 90224198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).